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

C14H13BrClN3O2S2 — CID 2209984

IUPAC1-(4-bromo-2-chlorophenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESNS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C14H13BrClN3O2S2/c15-10-3-6-13(12(16)7-10)19-14(22)18-8-9-1-4-11(5-2-9)23(17,20)21/h1-7H,8H2,(H2,17,20,21)(H2,18,19,22)
InChIKeySRMFWRACMBIMEV-UHFFFAOYSA-N
MW434.77 g/mol
LogP3.24
Rot. Bonds4

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

1-(4-bromo-2-chlorophenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea (PubChem CID 2209984) has the molecular formula C14H13BrClN3O2S2 and a molecular weight of 434.77 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
PubChem CID2209984
Molecular FormulaC14H13BrClN3O2S2
Molecular Weight434.77 g/mol
Exact Mass432.93
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESNS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C14H13BrClN3O2S2/c15-10-3-6-13(12(16)7-10)19-14(22)18-8-9-1-4-11(5-2-9)23(17,20)21/h1-7H,8H2,(H2,17,20,21)(H2,18,19,22)
InChIKeySRMFWRACMBIMEV-UHFFFAOYSA-N
XLogP3.24
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.77
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-chlorophenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea (CID 2209984) is 1-(4-bromo-2-chlorophenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea is NS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The InChIKey is SRMFWRACMBIMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3O2S2/c15-10-3-6-13(12(16)7-10)19-14(22)18-8-9-1-4-11(5-2-9)23(17,20)21/h1-7H,8H2,(H2,17,20,21)(H2,18,19,22).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
1-(4-bromo-2-chlorophenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea has a molecular weight of 434.77 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea is sourced from PubChem (CID 2209984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).