5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile

C13H19N3S — CID 79375227

IUPAC5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC2CCC(C)C(C)C2)c1C#N
InChIInChI=1S/C13H19N3S/c1-8-4-5-11(6-9(8)2)15-13-12(7-14)10(3)16-17-13/h8-9,11,15H,4-6H2,1-3H3
InChIKeyQATKHBQVYFGDMV-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.56
Rot. Bonds2

About 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile

5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79375227) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79375227
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC2CCC(C)C(C)C2)c1C#N
InChIInChI=1S/C13H19N3S/c1-8-4-5-11(6-9(8)2)15-13-12(7-14)10(3)16-17-13/h8-9,11,15H,4-6H2,1-3H3
InChIKeyQATKHBQVYFGDMV-UHFFFAOYSA-N
XLogP3.56
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile (CID 79375227) is 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(NC2CCC(C)C(C)C2)c1C#N.
What is the InChIKey of 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is QATKHBQVYFGDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-8-4-5-11(6-9(8)2)15-13-12(7-14)10(3)16-17-13/h8-9,11,15H,4-6H2,1-3H3.
What are the key properties of 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile?
5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 249.38 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).