5-Amino-3-methyl-4-isothiazolecarbonitrile

C₅H₅N₃SCAS 41808-35-9139.18 g/mol

Open in Covalent MOL file

Nitrile Primary amine

Properties

Molecular formula: C₅H₅N₃S
Molar mass: 139.18 g/mol
Exact mass: 139.0204 Da
Melting point: 202 °C
logP: 0.91Crippen estimate
Polar surface area: 62.7 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 0

Hazards

Danger

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled50% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

41808-35-9

SMILES

Cc1nsc(N)c1C#N

InChIKey

PJQFZPWSFDVYIF-UHFFFAOYSA-N

InChI

InChI=1S/C5H5N3S/c1-3-4(2-6)5(7)9-8-3/h7H2,1H3

Weigh it out

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

Names and synonyms

4 names

4-Isothiazolecarbonitrile, 5-amino-3-methyl-
5-Amino-4-cyano-3-methylisothiazole
5-Amino-3-methylisothiazole-4-carbonitrile
5-Amino-3-methyl-1,2-thiazole-4-carbonitrile

Work with 5-Amino-3-methyl-4-isothiazolecarbonitrile

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

2,5-Diamino-3,4-dicyanothiophene17989-89-845 % similar 2-Amino-5-methyl-3-thiophenecarbonitrile138564-58-635 % similar 6-Amino-2-methylnicotinonitrile183428-90-234 % similar 3,5-Bis(methylthio)isothiazole-4-carbonitrile4886-13-934 % similar 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile4651-91-633 % similar 2-Amino-5,6-dihydro-4H-cyclopenta[B]thiophene-3-carbonitrile70291-62-233 % similar 2,5-Dichloro-4,6-dimethylpyridine-3-carbonitrile91591-63-833 % similar 2-Amino-4-chloro-5-formyl-3-thiophenecarbonitrile104366-23-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook