4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide

C17H18ClN3O3S2 — CID 4932898

IUPAC4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClN3O3S2/c1-2-11-19-26(23,24)15-9-7-14(8-10-15)20-17(25)21-16(22)12-3-5-13(18)6-4-12/h3-10,19H,2,11H2,1H3,(H2,20,21,22,25)
InChIKeyRPXAUJDKFSYPNC-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.16
Rot. Bonds6

About 4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide

4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 4932898) has the molecular formula C17H18ClN3O3S2 and a molecular weight of 411.94 g/mol. Its IUPAC name is 4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID4932898
Molecular FormulaC17H18ClN3O3S2
Molecular Weight411.94 g/mol
Exact Mass411.05
IUPAC Name4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClN3O3S2/c1-2-11-19-26(23,24)15-9-7-14(8-10-15)20-17(25)21-16(22)12-3-5-13(18)6-4-12/h3-10,19H,2,11H2,1H3,(H2,20,21,22,25)
InChIKeyRPXAUJDKFSYPNC-UHFFFAOYSA-N
XLogP3.16
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-propan-2-yloxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4952269
4-chloro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 4627354
N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]pentanamide
CID 4932989
3-[(4-chlorophenyl)sulfonylamino]-N-[4-(propylsulfamoyl)phenyl]propanamide
CID 17225792
3-propan-2-yloxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142715
2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4932985
4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5191397
3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4955321
4-ethyl-N-[4-(propylsulfamoyl)phenyl]benzamide
CID 17108469
2,5-dichloro-N-[4-(propylsulfamoyl)phenyl]benzamide
CID 17320181
4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 17197077
3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17139925

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 4932898) is 4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide is CCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is RPXAUJDKFSYPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S2/c1-2-11-19-26(23,24)15-9-7-14(8-10-15)20-17(25)21-16(22)12-3-5-13(18)6-4-12/h3-10,19H,2,11H2,1H3,(H2,20,21,22,25).
What are the key properties of 4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide?
4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 411.94 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4932898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).