N-(2-cyano-3-methylbutan-2-yl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide

C19H20N4OS3 — CID 4827925

About N-(2-cyano-3-methylbutan-2-yl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide

N-(2-cyano-3-methylbutan-2-yl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide (PubChem CID 4827925) has the molecular formula C19H20N4OS3 and a molecular weight of 416.60 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-cyano-3-methylbutan-2-yl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide
• PubChem CID: 4827925
• Molecular Formula: C19H20N4OS3
• Molecular Weight: 416.60 g/mol
• Exact Mass: 416.08
• IUPAC Name: N-(2-cyano-3-methylbutan-2-yl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide
• SMILES: CC(C)C(C)(C#N)NC(=O)CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1
• InChI: InChI=1S/C19H20N4OS3/c1-12(2)19(3,11-20)23-15(24)10-27-18-21-16(13-6-4-8-25-13)17(22-18)14-7-5-9-26-14/h4-9,12H,10H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: AJTJLFJAFKOBCR-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 81.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide (CID 4827925) is N-(2-cyano-3-methylbutan-2-yl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide is CC(C)C(C)(C#N)NC(=O)CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1.

What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide?

The InChIKey is AJTJLFJAFKOBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS3/c1-12(2)19(3,11-20)23-15(24)10-27-18-21-16(13-6-4-8-25-13)17(22-18)14-7-5-9-26-14/h4-9,12H,10H2,1-3H3,(H,21,22)(H,23,24).

What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide?

N-(2-cyano-3-methylbutan-2-yl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide has a molecular weight of 416.60 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyano-3-methylbutan-2-yl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4827925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).