chempirical

4-Isothiocyanatobenzenamine

C7H6N2SCAS 15191-25-0150.20 g/mol

Open in Covalent MOL file
H2NNS
IsothiocyanatePrimary amine

Properties

Molecular formula
C7H6N2S
Molar mass
150.20 g/mol
Exact mass
150.0252 Da
logP
2.00Crippen estimate
Polar surface area
38.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
15191-25-0
SMILES
Nc1ccc(N=C=S)cc1
InChIKey
SBABYCHYIKHAAW-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2S/c8-6-1-3-7(4-2-6)9-5-10/h1-4H,8H2

Weigh it out

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

Names and synonyms

5 names
  • 4-Rhodananiline
  • Benzenamine, 4-isothiocyanato-
  • Isothiocyanic acid, p-aminophenyl ester
  • Aniline, p-isothiocyanato-
  • p-Aminophenyl isothiocyanate

Work with 4-Isothiocyanatobenzenamine

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

Bitoscanate4044-65-971 % similar Phenyl isothiocyanate103-72-056 % similar 4-Fluorophenyl isothiocyanate1544-68-956 % similar 4-Bromophenyl isothiocyanate1985-12-256 % similar 4-Iodophenylisothiocyanate2059-76-956 % similar 4-Chlorophenyl isothiocyanate2131-55-756 % similar p-Tolyl isothiocyanate622-59-356 % similar 4-Cyanophenyl isothiocyanate2719-32-652 % similar

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

Same formula

Benzothiazol-5-amine1123-93-9 2-Aminobenzothiazole136-95-8 3-(2-Thienyl)-1H-pyrazole19933-24-5 [(4-Aminophenyl)sulfanyl]formonitrile2987-46-4 6-Benzothiazolamine533-30-2 Mercaptobenzimidazole583-39-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook