1-(4-bromo-3-chlorophenyl)-3-(4-fluorophenyl)thiourea

C13H9BrClFN2S — CID 1272105

IUPAC1-(4-bromo-3-chlorophenyl)-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C13H9BrClFN2S/c14-11-6-5-10(7-12(11)15)18-13(19)17-9-3-1-8(16)2-4-9/h1-7H,(H2,17,18,19)
InChIKeyBYKNPACEXBDCPQ-UHFFFAOYSA-N
MW359.65 g/mol
LogP5.05
Rot. Bonds2

About 1-(4-bromo-3-chlorophenyl)-3-(4-fluorophenyl)thiourea

1-(4-bromo-3-chlorophenyl)-3-(4-fluorophenyl)thiourea (PubChem CID 1272105) has the molecular formula C13H9BrClFN2S and a molecular weight of 359.65 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-(4-fluorophenyl)thiourea
PubChem CID1272105
Molecular FormulaC13H9BrClFN2S
Molecular Weight359.65 g/mol
Exact Mass357.93
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C13H9BrClFN2S/c14-11-6-5-10(7-12(11)15)18-13(19)17-9-3-1-8(16)2-4-9/h1-7H,(H2,17,18,19)
InChIKeyBYKNPACEXBDCPQ-UHFFFAOYSA-N
XLogP5.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.65
LogP ≤ 55.05
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-3-chlorophenyl)-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(4-fluorophenyl)thiourea (CID 1272105) is 1-(4-bromo-3-chlorophenyl)-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-(4-fluorophenyl)thiourea?
The InChIKey is BYKNPACEXBDCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2S/c14-11-6-5-10(7-12(11)15)18-13(19)17-9-3-1-8(16)2-4-9/h1-7H,(H2,17,18,19).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-(4-fluorophenyl)thiourea?
1-(4-bromo-3-chlorophenyl)-3-(4-fluorophenyl)thiourea has a molecular weight of 359.65 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 1272105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).