3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

C18H27N3S — CID 8821799

About 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (PubChem CID 8821799) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

• Compound Name: 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
• PubChem CID: 8821799
• Molecular Formula: C18H27N3S
• Molecular Weight: 317.50 g/mol
• Exact Mass: 317.19
• IUPAC Name: 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
• SMILES: CCC(C)(C)C1CCC(/N=C/C(C#N)c2nc(C)cs2)CC1
• InChI: InChI=1S/C18H27N3S/c1-5-18(3,4)15-6-8-16(9-7-15)20-11-14(10-19)17-21-13(2)12-22-17/h11-12,14-16H,5-9H2,1-4H3/b20-11+
• InChIKey: VHRYJHFYFJAPMF-RGVLZGJSSA-N
• XLogP: 5.12
• TPSA: 49.04 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	317.50
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?

The IUPAC name of 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (CID 8821799) is 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

What is the SMILES notation for 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?

The canonical SMILES for 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is CCC(C)(C)C1CCC(/N=C/C(C#N)c2nc(C)cs2)CC1.

What is the InChIKey of 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?

The InChIKey is VHRYJHFYFJAPMF-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H27N3S/c1-5-18(3,4)15-6-8-16(9-7-15)20-11-14(10-19)17-21-13(2)12-22-17/h11-12,14-16H,5-9H2,1-4H3/b20-11+.

What are the key properties of 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?

3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile has a molecular weight of 317.50 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 8821799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).