(E)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

C24H22N4O5S2 — CID 17176222

About (E)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 17176222) has the molecular formula C24H22N4O5S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is (E)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 17176222
• Molecular Formula: C24H22N4O5S2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.10
• IUPAC Name: (E)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)c(C)c1
• InChI: InChI=1S/C24H22N4O5S2/c1-16-6-12-22(17(2)14-16)27-35(32,33)21-10-8-19(9-11-21)25-24(34)26-23(29)13-7-18-4-3-5-20(15-18)28(30)31/h3-15,27H,1-2H3,(H2,25,26,29,34)/b13-7+
• InChIKey: AZUHTFKPYHWWGQ-NTUHNPAUSA-N
• XLogP: 4.54
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (CID 17176222) is (E)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)c(C)c1.

What is the InChIKey of (E)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

The InChIKey is AZUHTFKPYHWWGQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C24H22N4O5S2/c1-16-6-12-22(17(2)14-16)27-35(32,33)21-10-8-19(9-11-21)25-24(34)26-23(29)13-7-18-4-3-5-20(15-18)28(30)31/h3-15,27H,1-2H3,(H2,25,26,29,34)/b13-7+.

What are the key properties of (E)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

(E)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 510.60 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17176222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).