2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C19H19N3OS3 — CID 4119585

About 2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 4119585) has the molecular formula C19H19N3OS3 and a molecular weight of 401.58 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 4119585
• Molecular Formula: C19H19N3OS3
• Molecular Weight: 401.58 g/mol
• Exact Mass: 401.07
• IUPAC Name: 2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: Cc1cccc(CSc2nnc(NC(=O)CSCc3ccccc3)s2)c1
• InChI: InChI=1S/C19H19N3OS3/c1-14-6-5-9-16(10-14)12-25-19-22-21-18(26-19)20-17(23)13-24-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,20,21,23)
• InChIKey: XVEWYVXENMDTNR-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 4119585) is 2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is Cc1cccc(CSc2nnc(NC(=O)CSCc3ccccc3)s2)c1.

What is the InChIKey of 2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is XVEWYVXENMDTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS3/c1-14-6-5-9-16(10-14)12-25-19-22-21-18(26-19)20-17(23)13-24-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,20,21,23).

What are the key properties of 2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 401.58 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 4119585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).