2-Aminothiophene-3-carbonitrile

C₅H₄N₂SCAS 4651-82-5124.16 g/mol

Open in Covalent MOL file

Nitrile Primary amine

Properties

Molecular formula: C₅H₄N₂S
Molar mass: 124.16 g/mol
Exact mass: 124.0095 Da
Melting point: 104–105 °C
logP: 1.20Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed95.6% of notifiers
H315 Causes skin irritation97.8% of notifiers
H318 Causes serious eye damage86.7% of notifiers
H319 Causes serious eye irritation11.1% of notifiers
H335 May cause respiratory irritation95.6% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4651-82-5

SMILES

N#Cc1ccsc1N

InChIKey

XVGHZFWFGXDIOU-UHFFFAOYSA-N

InChI

InChI=1S/C5H4N2S/c6-3-4-1-2-8-5(4)7/h1-2H,7H2

Weigh it out

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

Names and synonyms

3 names

3-Thiophenecarbonitrile, 2-amino-
2-Amino-3-thiophenecarbonitrile
2-Amino-3-cyanothiophene

Work with 2-Aminothiophene-3-carbonitrile

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

2-Amino-5-methyl-3-thiophenecarbonitrile138564-58-642 % similar 2-Aminobenzonitrile1885-29-641 % similar Phthalonitrile91-15-640 % similar 4,5-Diamino-1,2-benzenedicarbonitrile129365-93-139 % similar 2,5-Diamino-3,4-dicyanothiophene17989-89-839 % similar 4-Amino-1,2-benzenedicarbonitrile56765-79-839 % similar 3-Bromo-2-thiophenecarbonitrile18791-98-538 % similar 3-Methylthiophene-2-carbonitrile55406-13-838 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook