N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

C25H16Cl2N4O5S — CID 3593536

About N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 3593536) has the molecular formula C25H16Cl2N4O5S and a molecular weight of 555.40 g/mol. Its IUPAC name is N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• PubChem CID: 3593536
• Molecular Formula: C25H16Cl2N4O5S
• Molecular Weight: 555.40 g/mol
• Exact Mass: 554.02
• IUPAC Name: N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C25H16Cl2N4O5S/c26-15-4-9-19(20(27)13-15)23(32)28-16-5-7-17(8-6-16)29-25(37)30-24(33)22-11-10-21(36-22)14-2-1-3-18(12-14)31(34)35/h1-13H,(H,28,32)(H2,29,30,33,37)
• InChIKey: ZQIIYFRVQYFGOG-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 126.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.40
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 3593536) is N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.

What is the InChIKey of N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The InChIKey is ZQIIYFRVQYFGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N4O5S/c26-15-4-9-19(20(27)13-15)23(32)28-16-5-7-17(8-6-16)29-25(37)30-24(33)22-11-10-21(36-22)14-2-1-3-18(12-14)31(34)35/h1-13H,(H,28,32)(H2,29,30,33,37).

What are the key properties of N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 555.40 g/mol, XLogP of 6.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 3593536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).