1-(4-bromo-3-chlorophenyl)-3-[(3-bromo-4-fluorophenyl)methyl]thiourea

C14H10Br2ClFN2S — CID 3737146

IUPAC1-(4-bromo-3-chlorophenyl)-3-[(3-bromo-4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2ccc(Br)c(Cl)c2)cc1Br
InChIInChI=1S/C14H10Br2ClFN2S/c15-10-3-2-9(6-12(10)17)20-14(21)19-7-8-1-4-13(18)11(16)5-8/h1-6H,7H2,(H2,19,20,21)
InChIKeyWAJHVUOGUGYTAB-UHFFFAOYSA-N
MW452.57 g/mol
LogP5.49
Rot. Bonds3

About 1-(4-bromo-3-chlorophenyl)-3-[(3-bromo-4-fluorophenyl)methyl]thiourea

1-(4-bromo-3-chlorophenyl)-3-[(3-bromo-4-fluorophenyl)methyl]thiourea (PubChem CID 3737146) has the molecular formula C14H10Br2ClFN2S and a molecular weight of 452.57 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-[(3-bromo-4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-[(3-bromo-4-fluorophenyl)methyl]thiourea
PubChem CID3737146
Molecular FormulaC14H10Br2ClFN2S
Molecular Weight452.57 g/mol
Exact Mass449.86
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-[(3-bromo-4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2ccc(Br)c(Cl)c2)cc1Br
InChIInChI=1S/C14H10Br2ClFN2S/c15-10-3-2-9(6-12(10)17)20-14(21)19-7-8-1-4-13(18)11(16)5-8/h1-6H,7H2,(H2,19,20,21)
InChIKeyWAJHVUOGUGYTAB-UHFFFAOYSA-N
XLogP5.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.49
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-[(3-bromo-4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(3-bromo-4-fluorophenyl)methyl]thiourea (CID 3737146) is 1-(4-bromo-3-chlorophenyl)-3-[(3-bromo-4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-[(3-bromo-4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-[(3-bromo-4-fluorophenyl)methyl]thiourea is Fc1ccc(CNC(=S)Nc2ccc(Br)c(Cl)c2)cc1Br.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-[(3-bromo-4-fluorophenyl)methyl]thiourea?
The InChIKey is WAJHVUOGUGYTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClFN2S/c15-10-3-2-9(6-12(10)17)20-14(21)19-7-8-1-4-13(18)11(16)5-8/h1-6H,7H2,(H2,19,20,21).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-[(3-bromo-4-fluorophenyl)methyl]thiourea?
1-(4-bromo-3-chlorophenyl)-3-[(3-bromo-4-fluorophenyl)methyl]thiourea has a molecular weight of 452.57 g/mol, XLogP of 5.49, 3 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-[(3-bromo-4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 3737146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).