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

C15H15BrClN3O2S2 — CID 2211844

IUPAC1-(4-bromo-2-chlorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea
SMILESCCNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C15H15BrClN3O2S2/c1-2-18-24(21,22)12-6-4-11(5-7-12)19-15(23)20-14-8-3-10(16)9-13(14)17/h3-9,18H,2H2,1H3,(H2,19,20,23)
InChIKeyANBPDUPFBQDIRZ-UHFFFAOYSA-N
MW448.80 g/mol
LogP4.21
Rot. Bonds5

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

1-(4-bromo-2-chlorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea (PubChem CID 2211844) has the molecular formula C15H15BrClN3O2S2 and a molecular weight of 448.80 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea
PubChem CID2211844
Molecular FormulaC15H15BrClN3O2S2
Molecular Weight448.80 g/mol
Exact Mass446.95
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea
SMILESCCNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C15H15BrClN3O2S2/c1-2-18-24(21,22)12-6-4-11(5-7-12)19-15(23)20-14-8-3-10(16)9-13(14)17/h3-9,18H,2H2,1H3,(H2,19,20,23)
InChIKeyANBPDUPFBQDIRZ-UHFFFAOYSA-N
XLogP4.21
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.80
LogP ≤ 54.21
H-Bond Donors ≤ 53
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-[4-(ethylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea (CID 2211844) is 1-(4-bromo-2-chlorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea is CCNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea?
The InChIKey is ANBPDUPFBQDIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3O2S2/c1-2-18-24(21,22)12-6-4-11(5-7-12)19-15(23)20-14-8-3-10(16)9-13(14)17/h3-9,18H,2H2,1H3,(H2,19,20,23).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea?
1-(4-bromo-2-chlorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea has a molecular weight of 448.80 g/mol, XLogP of 4.21, 5 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-(ethylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 2211844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).