N-(2-cyano-3-methylbutan-2-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C16H18N4OS3 — CID 4006654

About N-(2-cyano-3-methylbutan-2-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(2-cyano-3-methylbutan-2-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 4006654) has the molecular formula C16H18N4OS3 and a molecular weight of 378.55 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-cyano-3-methylbutan-2-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 4006654
• Molecular Formula: C16H18N4OS3
• Molecular Weight: 378.55 g/mol
• Exact Mass: 378.06
• IUPAC Name: N-(2-cyano-3-methylbutan-2-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• SMILES: CC(C)C(C)(C#N)NC(=O)CSc1nn(-c2ccccc2)c(=S)s1
• InChI: InChI=1S/C16H18N4OS3/c1-11(2)16(3,10-17)18-13(21)9-23-14-19-20(15(22)24-14)12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3,(H,18,21)
• InChIKey: BRLQPMCYTLZCFE-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.55
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 4006654) is N-(2-cyano-3-methylbutan-2-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is CC(C)C(C)(C#N)NC(=O)CSc1nn(-c2ccccc2)c(=S)s1.

What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The InChIKey is BRLQPMCYTLZCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS3/c1-11(2)16(3,10-17)18-13(21)9-23-14-19-20(15(22)24-14)12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3,(H,18,21).

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

N-(2-cyano-3-methylbutan-2-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 378.55 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyano-3-methylbutan-2-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4006654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).