3-amino-4-methyl-2,1-benzothiazole-6-carbonitrile

C9H7N3S — CID 21486269

IUPAC3-amino-4-methyl-2,1-benzothiazole-6-carbonitrile
SMILESCc1cc(C#N)cc2nsc(N)c12
InChIInChI=1S/C9H7N3S/c1-5-2-6(4-10)3-7-8(5)9(11)13-12-7/h2-3H,11H2,1H3
InChIKeyRIFFXIBYFUYSPM-UHFFFAOYSA-N
MW189.24 g/mol
LogP2.06
Rot. Bonds

About 3-amino-4-methyl-2,1-benzothiazole-6-carbonitrile

3-amino-4-methyl-2,1-benzothiazole-6-carbonitrile (PubChem CID 21486269) has the molecular formula C9H7N3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 3-amino-4-methyl-2,1-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name3-amino-4-methyl-2,1-benzothiazole-6-carbonitrile
PubChem CID21486269
Molecular FormulaC9H7N3S
Molecular Weight189.24 g/mol
Exact Mass189.04
IUPAC Name3-amino-4-methyl-2,1-benzothiazole-6-carbonitrile
SMILESCc1cc(C#N)cc2nsc(N)c12
InChIInChI=1S/C9H7N3S/c1-5-2-6(4-10)3-7-8(5)9(11)13-12-7/h2-3H,11H2,1H3
InChIKeyRIFFXIBYFUYSPM-UHFFFAOYSA-N
XLogP2.06
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydrazinyl-3,5-dimethylbenzonitrile;hydrochloride
CID 67376397
4-amino-3-hydroxy-5-methylbenzonitrile
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4-amino-3-methylbenzonitrile
CID 7010316
4-[4-(4-cyano-2,6-dimethylphenyl)-2,1,3-benzothiadiazol-7-yl]-3,5-dimethylbenzonitrile
CID 170898747
3-amino-4-(difluoromethoxy)-5-methylbenzonitrile
CID 171013068
4-[(6-amino-3,5-dichloro-2-pyridinyl)oxy]-3,5-dimethylbenzonitrile
CID 102760990
2,6-diaminopyridine-4-carbonitrile
CID 55284821
3,5-dimethyl-4-trimethylsilyloxybenzonitrile
CID 167714450
3,4-dihydroxy-5-methylbenzonitrile
CID 101349951
2-amino-5-cyano-3-methylbenzamide
CID 25156711
5,6-dimethyl-4-oxo-[1,2]thiazolo[4,3-c]pyridine-3-carbonitrile
CID 82396318
ethane;3-methyl-1,2-thiazole-5-carbonitrile
CID 142404190

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-2,1-benzothiazole-6-carbonitrile?
The IUPAC name of 3-amino-4-methyl-2,1-benzothiazole-6-carbonitrile (CID 21486269) is 3-amino-4-methyl-2,1-benzothiazole-6-carbonitrile.
What is the SMILES notation for 3-amino-4-methyl-2,1-benzothiazole-6-carbonitrile?
The canonical SMILES for 3-amino-4-methyl-2,1-benzothiazole-6-carbonitrile is Cc1cc(C#N)cc2nsc(N)c12.
What is the InChIKey of 3-amino-4-methyl-2,1-benzothiazole-6-carbonitrile?
The InChIKey is RIFFXIBYFUYSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S/c1-5-2-6(4-10)3-7-8(5)9(11)13-12-7/h2-3H,11H2,1H3.
What are the key properties of 3-amino-4-methyl-2,1-benzothiazole-6-carbonitrile?
3-amino-4-methyl-2,1-benzothiazole-6-carbonitrile has a molecular weight of 189.24 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-2,1-benzothiazole-6-carbonitrile is sourced from PubChem (CID 21486269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).