1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea

C15H15BrClN3O2S2 — CID 3578674

IUPAC1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C15H15BrClN3O2S2/c1-20(2)24(21,22)12-5-3-4-11(9-12)18-15(23)19-14-7-6-10(16)8-13(14)17/h3-9H,1-2H3,(H2,18,19,23)
InChIKeyMHQOMWGSLXTDSU-UHFFFAOYSA-N
MW448.80 g/mol
LogP4.16
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea

1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea (PubChem CID 3578674) has the molecular formula C15H15BrClN3O2S2 and a molecular weight of 448.80 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
PubChem CID3578674
Molecular FormulaC15H15BrClN3O2S2
Molecular Weight448.80 g/mol
Exact Mass446.95
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C15H15BrClN3O2S2/c1-20(2)24(21,22)12-5-3-4-11(9-12)18-15(23)19-14-7-6-10(16)8-13(14)17/h3-9H,1-2H3,(H2,18,19,23)
InChIKeyMHQOMWGSLXTDSU-UHFFFAOYSA-N
XLogP4.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.80
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea (CID 3578674) is 1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(Br)cc2Cl)c1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The InChIKey is MHQOMWGSLXTDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3O2S2/c1-20(2)24(21,22)12-5-3-4-11(9-12)18-15(23)19-14-7-6-10(16)8-13(14)17/h3-9H,1-2H3,(H2,18,19,23).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea has a molecular weight of 448.80 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 3578674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).