4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

C22H24N4OS2 — CID 55536140

About 4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile (PubChem CID 55536140) has the molecular formula C22H24N4OS2 and a molecular weight of 424.60 g/mol. Its IUPAC name is 4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile.

Molecular Properties

• Compound Name: 4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
• PubChem CID: 55536140
• Molecular Formula: C22H24N4OS2
• Molecular Weight: 424.60 g/mol
• Exact Mass: 424.14
• IUPAC Name: 4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
• SMILES: CCCCn1c(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)nc(C)c1C
• InChI: InChI=1S/C22H24N4OS2/c1-4-5-11-26-16(3)15(2)24-22(26)29-14-20(27)18(12-23)21-25-19(13-28-21)17-9-7-6-8-10-17/h6-10,13,18H,4-5,11,14H2,1-3H3
• InChIKey: RMXMHPYPVNIWKZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 71.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?

The IUPAC name of 4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile (CID 55536140) is 4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile.

What is the SMILES notation for 4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?

The canonical SMILES for 4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile is CCCCn1c(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)nc(C)c1C.

What is the InChIKey of 4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?

The InChIKey is RMXMHPYPVNIWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS2/c1-4-5-11-26-16(3)15(2)24-22(26)29-14-20(27)18(12-23)21-25-19(13-28-21)17-9-7-6-8-10-17/h6-10,13,18H,4-5,11,14H2,1-3H3.

What are the key properties of 4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?

4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile has a molecular weight of 424.60 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile is sourced from PubChem (CID 55536140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).