2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide

C18H21N3O4S2 — CID 4932985

IUPAC2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OC)cc1
InChIInChI=1S/C18H21N3O4S2/c1-3-12-19-27(23,24)14-10-8-13(9-11-14)20-18(26)21-17(22)15-6-4-5-7-16(15)25-2/h4-11,19H,3,12H2,1-2H3,(H2,20,21,22,26)
InChIKeyNVACYXSIMBTRQR-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.51
Rot. Bonds7

About 2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide

2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 4932985) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID4932985
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OC)cc1
InChIInChI=1S/C18H21N3O4S2/c1-3-12-19-27(23,24)14-10-8-13(9-11-14)20-18(26)21-17(22)15-6-4-5-7-16(15)25-2/h4-11,19H,3,12H2,1-2H3,(H2,20,21,22,26)
InChIKeyNVACYXSIMBTRQR-UHFFFAOYSA-N
XLogP2.51
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 4948781
2-(difluoromethoxy)-N-[4-(propylsulfamoyl)phenyl]benzamide
CID 34174804
4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4932898
N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]pentanamide
CID 4932989
2-(2-phenoxyethoxy)-N-[4-(propylsulfamoyl)phenyl]benzamide
CID 4954384
3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4955321
5-bromo-2-methoxy-N-[4-(propylsulfamoyl)phenyl]benzamide
CID 17094279
3-phenyl-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 4932903
4-propan-2-yloxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4952269
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628476
3-propan-2-yloxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142715
2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4950344

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 4932985) is 2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide is CCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OC)cc1.
What is the InChIKey of 2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is NVACYXSIMBTRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-3-12-19-27(23,24)14-10-8-13(9-11-14)20-18(26)21-17(22)15-6-4-5-7-16(15)25-2/h4-11,19H,3,12H2,1-2H3,(H2,20,21,22,26).
What are the key properties of 2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide?
2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 407.52 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4932985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).