3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide

C18H19Cl3N4O3S2 — CID 10436344

About 3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide

3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide (PubChem CID 10436344) has the molecular formula C18H19Cl3N4O3S2 and a molecular weight of 509.87 g/mol. Its IUPAC name is 3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
• PubChem CID: 10436344
• Molecular Formula: C18H19Cl3N4O3S2
• Molecular Weight: 509.87 g/mol
• Exact Mass: 508.00
• IUPAC Name: 3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
• SMILES: NS(=O)(=O)c1ccc(NC(=S)NC(NC(=O)CCc2ccccc2)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C18H19Cl3N4O3S2/c19-18(20,21)16(24-15(26)11-6-12-4-2-1-3-5-12)25-17(29)23-13-7-9-14(10-8-13)30(22,27)28/h1-5,7-10,16H,6,11H2,(H,24,26)(H2,22,27,28)(H2,23,25,29)
• InChIKey: CRBAXVDHUDFVFO-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 113.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.87
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide?

The IUPAC name of 3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide (CID 10436344) is 3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide.

What is the SMILES notation for 3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide?

The canonical SMILES for 3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide is NS(=O)(=O)c1ccc(NC(=S)NC(NC(=O)CCc2ccccc2)C(Cl)(Cl)Cl)cc1.

What is the InChIKey of 3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide?

The InChIKey is CRBAXVDHUDFVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl3N4O3S2/c19-18(20,21)16(24-15(26)11-6-12-4-2-1-3-5-12)25-17(29)23-13-7-9-14(10-8-13)30(22,27)28/h1-5,7-10,16H,6,11H2,(H,24,26)(H2,22,27,28)(H2,23,25,29).

What are the key properties of 3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide?

3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide has a molecular weight of 509.87 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide is sourced from PubChem (CID 10436344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).