chempirical

5-Amino-3-methyl-4-isothiazolecarbonitrile

C5H5N3SCAS 41808-35-9139.18 g/mol

Open in Covalent MOL file
NSH2NN
NitrilePrimary 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 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
0

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

3 names
  • 4-Isothiazolecarbonitrile, 5-amino-3-methyl-
  • 5-Amino-4-cyano-3-methylisothiazole
  • 5-Amino-3-methylisothiazole-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-Amino-5-methyl-3-thiophenecarbonitrile138564-58-635 % similar 2-Amino-4,5,6,7-tetrahydrobenzo[B]thiophene-3-carbonitrile4651-91-633 % similar 2,5-Dichloro-4,6-dimethyl-3-pyridinecarbonitrile91591-63-833 % similar 2-Amino-4-chloro-5-formyl-3-thiophenecarbonitrile104366-23-632 % similar 2-Amino-4,5-dimethylfuran-3-carbonitrile5117-88-432 % similar 2-Aminothiophene-3-carbonitrile4651-82-531 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook