2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide

C20H19Cl2N3OS3 — CID 3483851

About 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide

2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 3483851) has the molecular formula C20H19Cl2N3OS3 and a molecular weight of 484.50 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
• PubChem CID: 3483851
• Molecular Formula: C20H19Cl2N3OS3
• Molecular Weight: 484.50 g/mol
• Exact Mass: 483.01
• IUPAC Name: 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
• SMILES: CC(CCc1ccccc1)NC(=O)CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1
• InChI: InChI=1S/C20H19Cl2N3OS3/c1-13(7-8-14-5-3-2-4-6-14)23-18(26)12-28-19-24-25(20(27)29-19)15-9-10-16(21)17(22)11-15/h2-6,9-11,13H,7-8,12H2,1H3,(H,23,26)
• InChIKey: UCVCKODOJWDPKF-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide (CID 3483851) is 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide.

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

The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide is CC(CCc1ccccc1)NC(=O)CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1.

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

The InChIKey is UCVCKODOJWDPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3OS3/c1-13(7-8-14-5-3-2-4-6-14)23-18(26)12-28-19-24-25(20(27)29-19)15-9-10-16(21)17(22)11-15/h2-6,9-11,13H,7-8,12H2,1H3,(H,23,26).

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

2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 484.50 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 3483851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).