5-(1-cyclohexylethylamino)-3-methyl-1,2-thiazole-4-carbonitrile

C13H19N3S — CID 79375299

IUPAC5-(1-cyclohexylethylamino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC(C)C2CCCCC2)c1C#N
InChIInChI=1S/C13H19N3S/c1-9(11-6-4-3-5-7-11)15-13-12(8-14)10(2)16-17-13/h9,11,15H,3-7H2,1-2H3
InChIKeyKDWBAGPZNLMFDZ-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.70
Rot. Bonds3

About 5-(1-cyclohexylethylamino)-3-methyl-1,2-thiazole-4-carbonitrile

5-(1-cyclohexylethylamino)-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79375299) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 5-(1-cyclohexylethylamino)-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1-cyclohexylethylamino)-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79375299
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name5-(1-cyclohexylethylamino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC(C)C2CCCCC2)c1C#N
InChIInChI=1S/C13H19N3S/c1-9(11-6-4-3-5-7-11)15-13-12(8-14)10(2)16-17-13/h9,11,15H,3-7H2,1-2H3
InChIKeyKDWBAGPZNLMFDZ-UHFFFAOYSA-N
XLogP3.70
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclohexylethylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(1-cyclohexylethylamino)-3-methyl-1,2-thiazole-4-carbonitrile (CID 79375299) is 5-(1-cyclohexylethylamino)-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(1-cyclohexylethylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(1-cyclohexylethylamino)-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(NC(C)C2CCCCC2)c1C#N.
What is the InChIKey of 5-(1-cyclohexylethylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is KDWBAGPZNLMFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-9(11-6-4-3-5-7-11)15-13-12(8-14)10(2)16-17-13/h9,11,15H,3-7H2,1-2H3.
What are the key properties of 5-(1-cyclohexylethylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
5-(1-cyclohexylethylamino)-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 249.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclohexylethylamino)-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).