1-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea

C13H9BrClFN2S — CID 107610827

IUPAC1-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea
SMILESFc1cc(Cl)c(NC(=S)Nc2ccccc2)c(Br)c1
InChIInChI=1S/C13H9BrClFN2S/c14-10-6-8(16)7-11(15)12(10)18-13(19)17-9-4-2-1-3-5-9/h1-7H,(H2,17,18,19)
InChIKeyXAUYYAVUVQPFAU-UHFFFAOYSA-N
MW359.65 g/mol
LogP5.05
Rot. Bonds2

About 1-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea

1-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea (PubChem CID 107610827) has the molecular formula C13H9BrClFN2S and a molecular weight of 359.65 g/mol. Its IUPAC name is 1-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea
PubChem CID107610827
Molecular FormulaC13H9BrClFN2S
Molecular Weight359.65 g/mol
Exact Mass357.93
IUPAC Name1-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea
SMILESFc1cc(Cl)c(NC(=S)Nc2ccccc2)c(Br)c1
InChIInChI=1S/C13H9BrClFN2S/c14-10-6-8(16)7-11(15)12(10)18-13(19)17-9-4-2-1-3-5-9/h1-7H,(H2,17,18,19)
InChIKeyXAUYYAVUVQPFAU-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-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea?
The IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea (CID 107610827) is 1-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea.
What is the SMILES notation for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea?
The canonical SMILES for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea is Fc1cc(Cl)c(NC(=S)Nc2ccccc2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea?
The InChIKey is XAUYYAVUVQPFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2S/c14-10-6-8(16)7-11(15)12(10)18-13(19)17-9-4-2-1-3-5-9/h1-7H,(H2,17,18,19).
What are the key properties of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea?
1-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea 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-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea is sourced from PubChem (CID 107610827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).