N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C20H21N3OS3 — CID 7608087

About N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7608087) has the molecular formula C20H21N3OS3 and a molecular weight of 415.61 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 7608087
• Molecular Formula: C20H21N3OS3
• Molecular Weight: 415.61 g/mol
• Exact Mass: 415.08
• IUPAC Name: N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: CCc1cccc(C)c1NC(=O)CSc1nn(-c2ccccc2C)c(=S)s1
• InChI: InChI=1S/C20H21N3OS3/c1-4-15-10-7-9-14(3)18(15)21-17(24)12-26-19-22-23(20(25)27-19)16-11-6-5-8-13(16)2/h5-11H,4,12H2,1-3H3,(H,21,24)
• InChIKey: RURRLBMWUYXOAS-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.61
LogP ≤ 5	5.57
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 N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7608087) is N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCc1cccc(C)c1NC(=O)CSc1nn(-c2ccccc2C)c(=S)s1.

What is the InChIKey of N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is RURRLBMWUYXOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS3/c1-4-15-10-7-9-14(3)18(15)21-17(24)12-26-19-22-23(20(25)27-19)16-11-6-5-8-13(16)2/h5-11H,4,12H2,1-3H3,(H,21,24).

What are the key properties of N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 415.61 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7608087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).