1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea

C20H19N3O2S2 — CID 4928890

IUPAC1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
SMILESO=S(=O)(NCc1ccccc1)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C20H19N3O2S2/c24-27(25,21-15-16-7-3-1-4-8-16)19-13-11-18(12-14-19)23-20(26)22-17-9-5-2-6-10-17/h1-14,21H,15H2,(H2,22,23,26)
InChIKeyGRXWRGMXKWMDQU-UHFFFAOYSA-N
MW397.53 g/mol
LogP3.97
Rot. Bonds6

About 1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea

1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea (PubChem CID 4928890) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
PubChem CID4928890
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
SMILESO=S(=O)(NCc1ccccc1)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C20H19N3O2S2/c24-27(25,21-15-16-7-3-1-4-8-16)19-13-11-18(12-14-19)23-20(26)22-17-9-5-2-6-10-17/h1-14,21H,15H2,(H2,22,23,26)
InChIKeyGRXWRGMXKWMDQU-UHFFFAOYSA-N
XLogP3.97
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 4929109
1-[4-(ethylsulfamoyl)phenyl]-3-phenylthiourea
CID 19680507
1-N,4-N-bis[4-(benzylsulfamoyl)phenyl]benzene-1,4-dicarboxamide
CID 4929117
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 4929080
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4929027
4-[4-(benzylsulfamoyl)phenyl]-N-phenylbenzamide
CID 46385849
N-[4-(benzylsulfamoyl)phenyl]cyclohexanecarboxamide
CID 2987452
4-(benzylsulfamoyl)benzenecarbothioamide
CID 3643967
N-[4-(benzenesulfonamidomethyl)phenyl]acetamide
CID 32683830
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953078
N-[4-(benzylsulfamoyl)phenyl]furan-2-carboxamide
CID 1315512
2-[4-(benzylsulfamoyl)phenyl]ethanethioamide
CID 79185403

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea (CID 4928890) is 1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea is O=S(=O)(NCc1ccccc1)c1ccc(NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea?
The InChIKey is GRXWRGMXKWMDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c24-27(25,21-15-16-7-3-1-4-8-16)19-13-11-18(12-14-19)23-20(26)22-17-9-5-2-6-10-17/h1-14,21H,15H2,(H2,22,23,26).
What are the key properties of 1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea?
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea has a molecular weight of 397.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea is sourced from PubChem (CID 4928890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).