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

C15H16ClN3O2S2 — CID 3767794

IUPAC1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESNS(=O)(=O)c1ccc(CCNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H16ClN3O2S2/c16-12-2-1-3-13(10-12)19-15(22)18-9-8-11-4-6-14(7-5-11)23(17,20)21/h1-7,10H,8-9H2,(H2,17,20,21)(H2,18,19,22)
InChIKeyOKBPTQJXEXZAAG-UHFFFAOYSA-N
MW369.90 g/mol
LogP2.52
Rot. Bonds5

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

1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 3767794) has the molecular formula C15H16ClN3O2S2 and a molecular weight of 369.90 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID3767794
Molecular FormulaC15H16ClN3O2S2
Molecular Weight369.90 g/mol
Exact Mass369.04
IUPAC Name1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESNS(=O)(=O)c1ccc(CCNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H16ClN3O2S2/c16-12-2-1-3-13(10-12)19-15(22)18-9-8-11-4-6-14(7-5-11)23(17,20)21/h1-7,10H,8-9H2,(H2,17,20,21)(H2,18,19,22)
InChIKeyOKBPTQJXEXZAAG-UHFFFAOYSA-N
XLogP2.52
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 52.52
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

1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1203825
1-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468
N-(3-chlorophenyl)-3-(4-sulfamoylphenyl)propanamide
CID 24638907
1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 25040998
1-methyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 7943075
1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1130083
1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673593
1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 748226
1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 25041397
1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea
CID 19649987
1-propyl-3-(3-sulfamoylphenyl)thiourea
CID 8620369
2-(4-sulfamoylphenyl)ethylcarbamodithioic acid
CID 82593514

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (CID 3767794) is 1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is NS(=O)(=O)c1ccc(CCNC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is OKBPTQJXEXZAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2S2/c16-12-2-1-3-13(10-12)19-15(22)18-9-8-11-4-6-14(7-5-11)23(17,20)21/h1-7,10H,8-9H2,(H2,17,20,21)(H2,18,19,22).
What are the key properties of 1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 369.90 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 3767794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).