1-(4-chlorophenyl)sulfonyl-3-phenylthiourea

C13H11ClN2O2S2 — CID 3450242

IUPAC1-(4-chlorophenyl)sulfonyl-3-phenylthiourea
SMILESO=S(=O)(NC(=S)Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O2S2/c14-10-6-8-12(9-7-10)20(17,18)16-13(19)15-11-4-2-1-3-5-11/h1-9H,(H2,15,16,19)
InChIKeyUWQMOELQEXJTGQ-UHFFFAOYSA-N
MW326.83 g/mol
LogP3.02
Rot. Bonds3

About 1-(4-chlorophenyl)sulfonyl-3-phenylthiourea

1-(4-chlorophenyl)sulfonyl-3-phenylthiourea (PubChem CID 3450242) has the molecular formula C13H11ClN2O2S2 and a molecular weight of 326.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-phenylthiourea
PubChem CID3450242
Molecular FormulaC13H11ClN2O2S2
Molecular Weight326.83 g/mol
Exact Mass326.00
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-phenylthiourea
SMILESO=S(=O)(NC(=S)Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O2S2/c14-10-6-8-12(9-7-10)20(17,18)16-13(19)15-11-4-2-1-3-5-11/h1-9H,(H2,15,16,19)
InChIKeyUWQMOELQEXJTGQ-UHFFFAOYSA-N
XLogP3.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.02
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

AI-204/31750036
CID 730672
Glyparamide
CID 246940
1-(4-Fluorophenyl)-3-(4-sulfamoylphenyl)thiourea
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N-(Benzenesulfonyl)-N'-phenylcarbamimidothioic acid
CID 726366
(4-Sulfamoylphenyl)thiourea
CID 716519
1-(3-Iodanylphenyl)-3-(4-Sulfamoylphenyl)thiourea
CID 122199224
N-(4-aminophenyl)-4-chlorobenzenesulfonamide
CID 4651464
1-(3,5-Dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4832002
1-[(4-Chlorophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
CID 118710600
1-(4-Chlorophenyl)-3-(3-sulfamoylphenyl)urea
CID 4157467
1-(3-Chlorophenyl)-3-(4-sulfamoylphenyl)urea
CID 307505
4-{[(4-Chloro-2-fluorophenyl)carbamoyl]amino}benzenesulfonamide
CID 17250082

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-phenylthiourea?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-phenylthiourea (CID 3450242) is 1-(4-chlorophenyl)sulfonyl-3-phenylthiourea.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-phenylthiourea?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-phenylthiourea is O=S(=O)(NC(=S)Nc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-phenylthiourea?
The InChIKey is UWQMOELQEXJTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S2/c14-10-6-8-12(9-7-10)20(17,18)16-13(19)15-11-4-2-1-3-5-11/h1-9H,(H2,15,16,19).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-phenylthiourea?
1-(4-chlorophenyl)sulfonyl-3-phenylthiourea has a molecular weight of 326.83 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-phenylthiourea is sourced from PubChem (CID 3450242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).