N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

C23H25N7O4S2 — CID 17314892

About N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17314892) has the molecular formula C23H25N7O4S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 17314892
• Molecular Formula: C23H25N7O4S2
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.14
• IUPAC Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H25N7O4S2/c1-2-20-25-26-23(36-15-16-6-4-3-5-7-16)29(20)27-22(35)24-21(31)17-8-9-18(19(14-17)30(32)33)28-10-12-34-13-11-28/h3-9,14H,2,10-13,15H2,1H3,(H2,24,27,31,35)
• InChIKey: WDGJWRLBXAIRQF-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 127.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17314892) is N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

What is the SMILES notation for N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The canonical SMILES for N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The InChIKey is WDGJWRLBXAIRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4S2/c1-2-20-25-26-23(36-15-16-6-4-3-5-7-16)29(20)27-22(35)24-21(31)17-8-9-18(19(14-17)30(32)33)28-10-12-34-13-11-28/h3-9,14H,2,10-13,15H2,1H3,(H2,24,27,31,35).

What are the key properties of N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 527.63 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17314892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).