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

C19H19N3OS3 — CID 42351957

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

2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide (PubChem CID 42351957) has the molecular formula C19H19N3OS3 and a molecular weight of 401.58 g/mol. Its IUPAC name is 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
• PubChem CID: 42351957
• Molecular Formula: C19H19N3OS3
• Molecular Weight: 401.58 g/mol
• Exact Mass: 401.07
• IUPAC Name: 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1cccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)c1
• InChI: InChI=1S/C19H19N3OS3/c1-13(2)14-7-6-8-15(11-14)20-17(23)12-25-18-21-22(19(24)26-18)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3,(H,20,23)
• InChIKey: SWSXUXSCOBQKFX-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.58
LogP ≤ 5	5.52
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-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide (CID 42351957) is 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide.

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

The canonical SMILES for 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide is CC(C)c1cccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)c1.

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

The InChIKey is SWSXUXSCOBQKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS3/c1-13(2)14-7-6-8-15(11-14)20-17(23)12-25-18-21-22(19(24)26-18)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3,(H,20,23).

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

2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide has a molecular weight of 401.58 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 42351957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).