Thioacetazone

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Thioacetazone are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Thioacetazone?

The molecule Thioacetazone presents a molecular formula of C10H12N4OS and its IUPAC name is N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]acetamide.

Thioacetazone (TAT) is an organic compound with the formula C4H4N2S. It is a white solid that is soluble in water..

TAT is used as an antifungal agent. It is also used as a research tool to study the biosynthesis of thiophene and its derivatives..

TAT was first synthesized by A. R. Todd in 1950..

3D structure

Cartesian coordinates

Geometry of Thioacetazone in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Thioacetazone SRVJKTDHMYAMHA-WUXMJOGZSA-N chemical compound 2D structure molecule svg
Thioacetazone

 

Molecule descriptors

 
IUPAC nameN-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]acetamide
InChI codeInChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+
InChI KeySRVJKTDHMYAMHA-WUXMJOGZSA-N
SMILESCC(=O)Nc1ccc(/C=N/NC(N)=S)cc1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 104-06-3
  • 4'-Formylacetanilide thiosemicarbazone
  • 4-Acetamidobenzaldehyde thiosemicarbazone
  • 4-Acetylaminobenzaldehyde thiosemicarbazone
  • 4207 RP
  • 4207RP
  • 910379-02-1
  • A 4081
  • A800888
  • AC-36791
  • AI3-18591
  • AMITHIOZONE
  • AS-71466
  • Acetamide, N-(4-(((aminothiomethyl)hydrazono)methylene)phenyl)-
  • Acetamide, N-(4-(((aminothioxomethyl)hydrazono)methyl)phenyl)-
  • Acetamide, N-[4-[[(aminothiomethyl)hydrazono]methylene]phenyl]-
  • Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-
  • Acetamide, N-[4-[[2-(aminothioxomethyl)hydrazinylidene]methyl]phenyl]-
  • Acetamide, N1-(4-([2-(aminocarbothioyl)hydrazono]methyl)phenyl)
  • Acetanilide, 4'-(thiosemicarbazone)
  • Acetanilide, 4'-formyl-, 4'-(thiosemicarbazone)
  • Acetanilide, 4'-formyl-, thiosemicarbazone
  • Acetanilide, thiosemicarbazone
  • Aktivan
  • Ambathizon
  • Amitiozon
  • Antib
  • BDBM50247903
  • BRN 2810335
  • Benthiozone
  • Benzothiozane
  • Benzothiozon
  • Berculon A
  • Berkazon
  • CBC 903150
  • CS-0013329
  • Citazone
  • Conteben
  • D08584
  • DB12829
  • DSSTox_CID_2593
  • DSSTox_GSID_22593
  • DSSTox_RID_76650
  • Diasan
  • Domagk's T.B.1 conteben
  • Domakol
  • EX-A101
  • HY-B1526
  • Ilbion
  • Livazone
  • MFCD00022157
  • MMG78X7SSR
  • Magk's T.B.1 conteben
  • Mirizone neustab
  • Mivizon
  • Myvizone
  • N-(4-((2-Carbamothioylhydrazono)methyl)phenyl)acetamide
  • N-(4-([2-(Aminocarbothioyl)hydrazono]methyl)phenyl)acetamide
  • N-(4-{(E)-[(aminocarbonothioyl)hydrazono]methyl}phenyl)acetamide
  • N-[4-[(2-Carbamothioylhydrazono)methyl]phenyl]acetamide;N-[4-[(E)-(carbamothioylhydrazono)methyl]phenyl]acetamide
  • N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]acetamide
  • N-[4-[(E)-(carbamothioylhydrazono)methyl]phenyl]acetamide
  • N-{4-[(E)-(2-carbamothioylhydrazinylidene)methyl]phenyl}acetamide
  • N-{4-[(E)-(Carbamothioylhydrazono)methyl]phenyl}acetamide
  • N-{4-[(E)-[(carbamothioylamino)imino]methyl]phenyl}acetamide
  • NCGC00159389-02
  • NCGC00159389-03
  • NCGC00159389-04
  • NSC 3550
  • NSC-3550
  • NSC3550
  • Neotibil
  • Neustab
  • Novakol
  • Nuclon argentinian
  • Panrone
  • Parazone
  • RP 4207
  • RP4207
  • SQ 2321
  • SQ-2321
  • SQ2321
  • SR-01000872620
  • SR-01000872620-2
  • STL503688
  • Sdt 1041
  • Seroden
  • Siocarbazone
  • TB I
  • TB I (Bayer)
  • TB-1
  • Tb I-698
  • Tb I/698
  • Tebalon
  • Tebecure
  • Tebemar
  • Tebesone I
  • Tebethion
  • Tebethione
  • Tebezon
  • Thiacetazone
  • Thiacetone
  • Thiacetozone
  • Thibon
  • Thibone
  • Thioacetazon
  • Thioacetazone
  • Thioacetazone (INN)
  • Thioacetazonum
  • Thioazetazone
  • Thiocarbazil
  • Thiomicid
  • Thionicid
  • Thioparamizon
  • Thioparamizone
  • Thiosemicarbarzone
  • Thiosemicarbazone
  • Thiosemicarbazone (pharmaceutical)
  • Thiotebesin
  • Thiotebezin
  • Thiotebicina
  • Thizone
  • Tiacetazon
  • Tibicur
  • Tibion
  • Tibione
  • Tibizan
  • Tibon
  • Tibone
  • Tioacetazon
  • Tioacetazona
  • Tioatsetazon
  • Tiobicina
  • Tiocarone
  • Tiosecolo
  • Tubercazon
  • Tubigal
  • Tubin
  • WLN: SUYZMNU1R DMV1
  • p-Formylacetanilide-3-thiosemicarbazone

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC32709513
  • CAS-104-06-3
  • UNII-MMG78X7SSR
  • AKOS000304458
  • DTXSID80859179
  • CHEMBL375492
  • CHEBI:134958
  • Tox21_111625
  • Tox21_111626
  • Tox21_111625_1
  • EINECS 203-170-6
  • SCHEMBL42515

Physico-Chemical properties

IUPAC nameN-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]acetamide
Molecular formulaC10H12N4OS
Molecular weight236.293
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity67.51
LogP2.0
Topological polar surface area111.6

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.