3-(cyclohexylsulfanylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide

C22H26N4O2S2 — CID 56576571

About 3-(cyclohexylsulfanylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide

3-(cyclohexylsulfanylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide (PubChem CID 56576571) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-(cyclohexylsulfanylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide
• PubChem CID: 56576571
• Molecular Formula: C22H26N4O2S2
• Molecular Weight: 442.61 g/mol
• Exact Mass: 442.15
• IUPAC Name: 3-(cyclohexylsulfanylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide
• SMILES: O=C(NCc1n[nH]c(=S)n1C1CC1)c1oc2ccccc2c1CSC1CCCCC1
• InChI: InChI=1S/C22H26N4O2S2/c27-21(23-12-19-24-25-22(29)26(19)14-10-11-14)20-17(13-30-15-6-2-1-3-7-15)16-8-4-5-9-18(16)28-20/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,23,27)(H,25,29)
• InChIKey: YILJJYBOSJGWDH-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 75.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.61
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
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 3-(cyclohexylsulfanylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide (CID 56576571) is 3-(cyclohexylsulfanylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 3-(cyclohexylsulfanylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)c1oc2ccccc2c1CSC1CCCCC1.

What is the InChIKey of 3-(cyclohexylsulfanylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide?

The InChIKey is YILJJYBOSJGWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c27-21(23-12-19-24-25-22(29)26(19)14-10-11-14)20-17(13-30-15-6-2-1-3-7-15)16-8-4-5-9-18(16)28-20/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,23,27)(H,25,29).

What are the key properties of 3-(cyclohexylsulfanylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide?

3-(cyclohexylsulfanylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide has a molecular weight of 442.61 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclohexylsulfanylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 56576571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).