chempirical

Phenylthiosemicarbazide

C7H9N3SCAS 645-48-7167.23 g/mol

Open in Covalent MOL file
HNHSNHHN
Secondary amineThiol

Properties

Molecular formula
C7H9N3S
Molar mass
167.23 g/mol
Exact mass
167.0517 Da
Density
1.32 g/mL
Melting point
197–198 °C
logP
1.47Crippen estimate
Polar surface area
47.9 Ų
H-bond donors / acceptors
4 / 2
Rotatable bonds
2

Identifiers

CAS number
645-48-7
SMILES
N=C(S)NNc1ccccc1
InChIKey
JDXKTOBMLZLCSB-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N3S/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)

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

Names and synonyms

7 names
  • Hydrazinecarbothioamide, 2-phenyl-
  • Semicarbazide, 1-phenyl-3-thio-
  • 2-Phenylhydrazinecarbothioamide
  • 1-Phenylthiosemicarbazide
  • 1-Phenyl-3-thiosemicarbazide
  • NSC 179798
  • NSC 25003

Work with Phenylthiosemicarbazide

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

Phenylthiocarbamide103-85-563 % similar 1-Phenylsemicarbazide103-03-753 % similar N-(Phenylmethyl)thiourea621-83-052 % similar 2,2′-Diphenylcarbonothioic dihydrazide622-03-748 % similar N-(3-Chlorophenyl)thiourea4947-89-147 % similar Hydrazobenzene122-66-746 % similar Dithiourea142-46-146 % similar (3-Methylphenyl)thiourea621-40-946 % similar

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

Same formula

4-Phenylthiosemicarbazide5351-69-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook