1-(4-bromo-2-chlorophenyl)-3-(2-bromo-4,6-difluorophenyl)thiourea

C13H7Br2ClF2N2S — CID 19679739

IUPAC1-(4-bromo-2-chlorophenyl)-3-(2-bromo-4,6-difluorophenyl)thiourea
SMILESFc1cc(F)c(NC(=S)Nc2ccc(Br)cc2Cl)c(Br)c1
InChIInChI=1S/C13H7Br2ClF2N2S/c14-6-1-2-11(9(16)3-6)19-13(21)20-12-8(15)4-7(17)5-10(12)18/h1-5H,(H2,19,20,21)
InChIKeyUDSJIEMBJHIRBS-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.95
Rot. Bonds2

About 1-(4-bromo-2-chlorophenyl)-3-(2-bromo-4,6-difluorophenyl)thiourea

1-(4-bromo-2-chlorophenyl)-3-(2-bromo-4,6-difluorophenyl)thiourea (PubChem CID 19679739) has the molecular formula C13H7Br2ClF2N2S and a molecular weight of 456.54 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(2-bromo-4,6-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(2-bromo-4,6-difluorophenyl)thiourea
PubChem CID19679739
Molecular FormulaC13H7Br2ClF2N2S
Molecular Weight456.54 g/mol
Exact Mass453.84
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(2-bromo-4,6-difluorophenyl)thiourea
SMILESFc1cc(F)c(NC(=S)Nc2ccc(Br)cc2Cl)c(Br)c1
InChIInChI=1S/C13H7Br2ClF2N2S/c14-6-1-2-11(9(16)3-6)19-13(21)20-12-8(15)4-7(17)5-10(12)18/h1-5H,(H2,19,20,21)
InChIKeyUDSJIEMBJHIRBS-UHFFFAOYSA-N
XLogP5.95
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(2-bromo-4,6-difluorophenyl)thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(2-bromo-4,6-difluorophenyl)thiourea (CID 19679739) is 1-(4-bromo-2-chlorophenyl)-3-(2-bromo-4,6-difluorophenyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(2-bromo-4,6-difluorophenyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(2-bromo-4,6-difluorophenyl)thiourea is Fc1cc(F)c(NC(=S)Nc2ccc(Br)cc2Cl)c(Br)c1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(2-bromo-4,6-difluorophenyl)thiourea?
The InChIKey is UDSJIEMBJHIRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2ClF2N2S/c14-6-1-2-11(9(16)3-6)19-13(21)20-12-8(15)4-7(17)5-10(12)18/h1-5H,(H2,19,20,21).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(2-bromo-4,6-difluorophenyl)thiourea?
1-(4-bromo-2-chlorophenyl)-3-(2-bromo-4,6-difluorophenyl)thiourea has a molecular weight of 456.54 g/mol, XLogP of 5.95, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(2-bromo-4,6-difluorophenyl)thiourea is sourced from PubChem (CID 19679739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).