chempirical

4-[(Aminothioxomethyl)amino]benzoic acid

C8H8N2O2SCAS 7366-56-5196.22 g/mol

Open in Covalent MOL file
NHHSHNOOH
Carboxylic acidThiol

Properties

Molecular formula
C8H8N2O2S
Molar mass
196.22 g/mol
Exact mass
196.0306 Da
Melting point
below 330 °C
logP
1.66Crippen estimate
Polar surface area
73.2 Ų
H-bond donors / acceptors
4 / 2
Rotatable bonds
2

Identifiers

CAS number
7366-56-5
SMILES
N=C(S)Nc1ccc(C(=O)O)cc1
InChIKey
FOYDMXZTPAEILY-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O2S/c9-8(13)10-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Benzoic acid, 4-[(aminothioxomethyl)amino]-
  • Benzoic acid, p-(thioureido)-
  • (p-Carboxyphenyl)thiourea
  • 4-Thioureidobenzoic acid
  • N-(4-Carboxyphenyl)thiourea
  • NSC 49255
  • Thiourea, 4-carboxyphenyl-
  • 4-Carboxyphenylthiourea

Work with 4-[(Aminothioxomethyl)amino]benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Guanidinobenzoic acid hydrochloride42823-46-156 % similar N-(4-Hydroxyphenyl)thiourea1520-27-056 % similar 4-Hydrazinobenzoic acid619-67-053 % similar Terephthalic acid100-21-052 % similar Phenylthiocarbamide103-85-552 % similar 4-(Methylamino)benzoic acid10541-83-051 % similar N-(4-Bromophenyl)thiourea2646-30-251 % similar N-(4-Chlorophenyl)thiourea3696-23-951 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

p-Tolylsulfonyldiazomethane1538-98-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook