[(4-Aminophenyl)sulfanyl]formonitrile

C₇H₆N₂SCAS 2987-46-4150.20 g/mol

Open in Covalent MOL file

Nitrile Primary amine Sulfide

Properties

Molecular formula: C₇H₆N₂S
Molar mass: 150.20 g/mol
Exact mass: 150.0252 Da
Density: 1.37 g/mL
Melting point: 57–57.5 °C
logP: 1.84Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2987-46-4

SMILES

N#CSc1ccc(N)cc1

InChIKey

NJYFRQQXXXRJHK-UHFFFAOYSA-N

InChI

InChI=1S/C7H6N2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,9H2

Weigh it out

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

Names and synonyms

15 names · show all

Rhodan
p-(Thiocyano)aniline
4-Thiocyanoaniline
4-Aminophenyl thiocyanate
NSC 227955
Rodethanil
Thiocyanic acid, 4-aminophenyl ester
Thiocyanic acid, p-aminophenyl ester
Aniline, p-thiocyano-
p-Rhodananiline
p-Thiocyanatoaniline
Rodan
1-Amino-4-thiocyanatobenzene
4-Thiocyanatobenzenamine
4-Thiocyanatoaniline

Work with [(4-Aminophenyl)sulfanyl]formonitrile

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

4,4′-Thiodianiline139-65-150 % similar p-Dimethylaminophenyl thiocyanate7152-80-950 % similar 4-Aminophenyl disulfide722-27-050 % similar 4-(Methylthio)aniline104-96-144 % similar 4-Aminobenzonitrile873-74-544 % similar P-Phenylenediamine106-50-343 % similar 4-Amino-3-nitrophenyl thiocyanate54029-45-741 % similar 4-Aminophenylacetonitrile3544-25-040 % similar

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

Same formula

Benzothiazol-5-amine1123-93-9 2-Aminobenzothiazole136-95-8 4-Isothiocyanatobenzenamine15191-25-0 3-(2-Thienyl)-1H-pyrazole19933-24-5 6-Benzothiazolamine533-30-2 Mercaptobenzimidazole583-39-1

Elsewhere

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