N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

C20H15Cl2N5OS3 — CID 17115831

About N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 17115831) has the molecular formula C20H15Cl2N5OS3 and a molecular weight of 508.48 g/mol. Its IUPAC name is N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
• PubChem CID: 17115831
• Molecular Formula: C20H15Cl2N5OS3
• Molecular Weight: 508.48 g/mol
• Exact Mass: 506.98
• IUPAC Name: N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
• SMILES: Cc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl
• InChI: InChI=1S/C20H15Cl2N5OS3/c1-11-24-25-20(30-10-12-5-3-2-4-6-12)27(11)26-19(29)23-18(28)17-16(22)14-8-7-13(21)9-15(14)31-17/h2-9H,10H2,1H3,(H2,23,26,28,29)
• InChIKey: IDUOWCQMIQCYLB-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.48
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
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-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 17115831) is N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is Cc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl.

What is the InChIKey of N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?

The InChIKey is IDUOWCQMIQCYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5OS3/c1-11-24-25-20(30-10-12-5-3-2-4-6-12)27(11)26-19(29)23-18(28)17-16(22)14-8-7-13(21)9-15(14)31-17/h2-9H,10H2,1H3,(H2,23,26,28,29).

What are the key properties of N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?

N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 508.48 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17115831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).