1-(4-bromo-3-chlorophenyl)-3-(4-sulfamoylphenyl)thiourea

C13H11BrClN3O2S2 — CID 2204723

IUPAC1-(4-bromo-3-chlorophenyl)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C13H11BrClN3O2S2/c14-11-6-3-9(7-12(11)15)18-13(21)17-8-1-4-10(5-2-8)22(16,19)20/h1-7H,(H2,16,19,20)(H2,17,18,21)
InChIKeyJCZYFHHWNCHRGK-UHFFFAOYSA-N
MW420.74 g/mol
LogP3.56
Rot. Bonds3

About 1-(4-bromo-3-chlorophenyl)-3-(4-sulfamoylphenyl)thiourea

1-(4-bromo-3-chlorophenyl)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 2204723) has the molecular formula C13H11BrClN3O2S2 and a molecular weight of 420.74 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-(4-sulfamoylphenyl)thiourea
PubChem CID2204723
Molecular FormulaC13H11BrClN3O2S2
Molecular Weight420.74 g/mol
Exact Mass418.92
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C13H11BrClN3O2S2/c14-11-6-3-9(7-12(11)15)18-13(21)17-8-1-4-10(5-2-8)22(16,19)20/h1-7H,(H2,16,19,20)(H2,17,18,21)
InChIKeyJCZYFHHWNCHRGK-UHFFFAOYSA-N
XLogP3.56
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.74
LogP ≤ 53.56
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-[4-[(4-Bromophenyl)sulfamoyl]phenyl]-3-methylthiourea
CID 44440624
1-(4-Bromophenyl)-3-(3-chlorophenyl)thiourea
CID 976359
1-(3,4-Dichlorophenyl)-3-(4-sulfamoylphenyl)-2-thiourea
CID 4147516
1-(3-Chloro-4-fluorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea
CID 2206496
1-(4-Bromo-3-chlorophenyl)-3-(4-fluorophenyl)thiourea
CID 1272105
4-{[(3-chloro-4-fluorophenyl)carbamothioyl]amino}-N-phenylbenzenesulfonamide
CID 25237673
1-(3-Chloro-4-fluorophenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea
CID 19680083
1-(4-Bromo-3-chlorophenyl)-3-(3-fluorophenyl)thiourea
CID 19687606
1-(4-Bromo-3-chlorophenyl)-3-(2-fluorophenyl)thiourea
CID 19687607
1-(4-Bromo-2,3,5,6-tetrafluorophenyl)-3-(4-sulfamoylphenyl)thiourea
CID 20170508
1-(4-Bromo-2-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea
CID 20410028
4-{[(3-Chloro-4-fluorophenyl)carbamothioyl]amino}benzenesulfonamide
CID 20412222

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(4-sulfamoylphenyl)thiourea (CID 2204723) is 1-(4-bromo-3-chlorophenyl)-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is JCZYFHHWNCHRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O2S2/c14-11-6-3-9(7-12(11)15)18-13(21)17-8-1-4-10(5-2-8)22(16,19)20/h1-7H,(H2,16,19,20)(H2,17,18,21).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-(4-sulfamoylphenyl)thiourea?
1-(4-bromo-3-chlorophenyl)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 420.74 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 2204723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).