1-[3-(dimethylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea

C17H21N3O2S2 — CID 8625893

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NCCc2ccccc2)c1
InChIInChI=1S/C17H21N3O2S2/c1-20(2)24(21,22)16-10-6-9-15(13-16)19-17(23)18-12-11-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H2,18,19,23)
InChIKeyWQTZGAHEJDMBQS-UHFFFAOYSA-N
MW363.51 g/mol
LogP2.47
Rot. Bonds6

About 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea (PubChem CID 8625893) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea
PubChem CID8625893
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NCCc2ccccc2)c1
InChIInChI=1S/C17H21N3O2S2/c1-20(2)24(21,22)16-10-6-9-15(13-16)19-17(23)18-12-11-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H2,18,19,23)
InChIKeyWQTZGAHEJDMBQS-UHFFFAOYSA-N
XLogP2.47
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzenesulfonamide, 5-amino-N-ethyl-2-methyl-N-phenyl-
CID 96649
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
Urea, 1-phenyl-2-thio-3-(p-tolylsulfonyl)-
CID 726363
1-Phenyl-3-(2-(4-sulfamoylphenyl)ethyl)urea
CID 4229592
Benzenesulfonamide, 4-[[[(phenylamino)carbonyl]amino]methyl]-
CID 10614528
1-(4-Iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 87523231
1-Phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 747569
4-[(2E)-3-phenylprop-2-en-1-yl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 1213452
Carbonic anhydrase inhibitor 3
CID 38150302
1-(4-Iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 60446203
3-(3-Methyl-3-phenethylureido)benzenesulfonamide
CID 157049317
4-(2-{[4-(Dimethylamino)benzyl]amino}ethyl)benzenesulfonamide hydrochloride
CID 4723880

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea (CID 8625893) is 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)NCCc2ccccc2)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea?
The InChIKey is WQTZGAHEJDMBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-20(2)24(21,22)16-10-6-9-15(13-16)19-17(23)18-12-11-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H2,18,19,23).
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea has a molecular weight of 363.51 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 8625893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).