1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea

C19H15BrClN3O2S2 — CID 19678533

IUPAC1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
SMILESO=S(=O)(Nc1ccc(Cl)cc1)c1ccc(NC(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H15BrClN3O2S2/c20-13-1-5-15(6-2-13)22-19(27)23-16-9-11-18(12-10-16)28(25,26)24-17-7-3-14(21)4-8-17/h1-12,24H,(H2,22,23,27)
InChIKeyVFRKUDXRIPVXPI-UHFFFAOYSA-N
MW496.84 g/mol
LogP5.71
Rot. Bonds5

About 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea

1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea (PubChem CID 19678533) has the molecular formula C19H15BrClN3O2S2 and a molecular weight of 496.84 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
PubChem CID19678533
Molecular FormulaC19H15BrClN3O2S2
Molecular Weight496.84 g/mol
Exact Mass494.95
IUPAC Name1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
SMILESO=S(=O)(Nc1ccc(Cl)cc1)c1ccc(NC(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H15BrClN3O2S2/c20-13-1-5-15(6-2-13)22-19(27)23-16-9-11-18(12-10-16)28(25,26)24-17-7-3-14(21)4-8-17/h1-12,24H,(H2,22,23,27)
InChIKeyVFRKUDXRIPVXPI-UHFFFAOYSA-N
XLogP5.71
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.84
LogP ≤ 55.71
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-bromophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea (CID 19678533) is 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea is O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(NC(=S)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea?
The InChIKey is VFRKUDXRIPVXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN3O2S2/c20-13-1-5-15(6-2-13)22-19(27)23-16-9-11-18(12-10-16)28(25,26)24-17-7-3-14(21)4-8-17/h1-12,24H,(H2,22,23,27).
What are the key properties of 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea?
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea has a molecular weight of 496.84 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 19678533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).