1-(2,3-dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

C17H21N3O2S2 — CID 1323610

IUPAC1-(2,3-dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCc1cccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C17H21N3O2S2/c1-12-4-3-5-16(13(12)2)20-17(23)19-11-10-14-6-8-15(9-7-14)24(18,21)22/h3-9H,10-11H2,1-2H3,(H2,18,21,22)(H2,19,20,23)
InChIKeyICCWGQPJZADBGK-UHFFFAOYSA-N
MW363.51 g/mol
LogP2.48
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

1-(2,3-dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 1323610) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID1323610
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC Name1-(2,3-dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCc1cccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C17H21N3O2S2/c1-12-4-3-5-16(13(12)2)20-17(23)19-11-10-14-6-8-15(9-7-14)24(18,21)22/h3-9H,10-11H2,1-2H3,(H2,18,21,22)(H2,19,20,23)
InChIKeyICCWGQPJZADBGK-UHFFFAOYSA-N
XLogP2.48
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,3-dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]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

Urea, 1-phenyl-2-thio-3-(p-tolylsulfonyl)-
CID 726363
1-Phenyl-3-(2-(4-sulfamoylphenyl)ethyl)urea
CID 4229592
1-(4-Iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 87523231
1-Phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 747569
1-(2,3-Dimethylphenyl)-3-(4-fluorobenzyl)thiourea
CID 799729
1-(2,3-Dimethylphenyl)-3-(2-phenylethyl)thiourea
CID 800320
N-(2,3-dimethylphenyl)-2-[(4-methylphenyl)sulfonyl]hydrazinecarbothioamide
CID 978146
1-(3,5-Dimethylphenyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]urea
CID 2812298
4-ethyl-N-(phenylcarbamothioyl)benzenesulfonamide
CID 955775
1-[4-[(3,5-Dimethylphenyl)sulfamoyl]phenyl]-3-phenylthiourea
CID 1013091
1-(4-Sulfamoylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 2192287
N-(2,3-dimethylphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 56931303

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (CID 1323610) is 1-(2,3-dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is Cc1cccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is ICCWGQPJZADBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-12-4-3-5-16(13(12)2)20-17(23)19-11-10-14-6-8-15(9-7-14)24(18,21)22/h3-9H,10-11H2,1-2H3,(H2,18,21,22)(H2,19,20,23).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
1-(2,3-dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 363.51 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 1323610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).