1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea

C20H19N3O2S2 — CID 19678434

IUPAC1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)N(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H19N3O2S2/c21-27(24,25)19-13-11-17(12-14-19)22-20(26)23(18-9-5-2-6-10-18)15-16-7-3-1-4-8-16/h1-14H,15H2,(H,22,26)(H2,21,24,25)
InChIKeyLMURBGQWXGVYND-UHFFFAOYSA-N
MW397.53 g/mol
LogP3.74
Rot. Bonds5

About 1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea

1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea (PubChem CID 19678434) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea
PubChem CID19678434
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)N(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H19N3O2S2/c21-27(24,25)19-13-11-17(12-14-19)22-20(26)23(18-9-5-2-6-10-18)15-16-7-3-1-4-8-16/h1-14H,15H2,(H,22,26)(H2,21,24,25)
InChIKeyLMURBGQWXGVYND-UHFFFAOYSA-N
XLogP3.74
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea
CID 19678417
2-phenylethyl N-(4-sulfamoylphenyl)carbamate
CID 127525088
1-(aminosulfanylmethyl)-1,3-diphenylthiourea
CID 90755015
1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea
CID 17384143
2-anilino-N-(4-sulfamoylphenyl)-2-sulfanylideneacetamide
CID 25049375
N-[benzyl(phenyl)carbamothioyl]benzamide
CID 44825170
N'-methyl-N'-phenyl-N-(4-sulfamoylphenyl)oxamide
CID 108508706
1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 60543342
1-(2-hydroxyethyl)-1,3-diphenylthiourea
CID 838392
2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate
CID 4947177
1-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea
CID 23880704
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 16608527

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea (CID 19678434) is 1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)N(Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is LMURBGQWXGVYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c21-27(24,25)19-13-11-17(12-14-19)22-20(26)23(18-9-5-2-6-10-18)15-16-7-3-1-4-8-16/h1-14H,15H2,(H,22,26)(H2,21,24,25).
What are the key properties of 1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea?
1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 397.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 19678434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).