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

C13H8BrClF2N2S — CID 19679700

IUPAC1-(2-bromo-4,6-difluorophenyl)-3-(2-chlorophenyl)thiourea
SMILESFc1cc(F)c(NC(=S)Nc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C13H8BrClF2N2S/c14-8-5-7(16)6-10(17)12(8)19-13(20)18-11-4-2-1-3-9(11)15/h1-6H,(H2,18,19,20)
InChIKeyQYEASUQULNAIBR-UHFFFAOYSA-N
MW377.64 g/mol
LogP5.19
Rot. Bonds2

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

1-(2-bromo-4,6-difluorophenyl)-3-(2-chlorophenyl)thiourea (PubChem CID 19679700) has the molecular formula C13H8BrClF2N2S and a molecular weight of 377.64 g/mol. Its IUPAC name is 1-(2-bromo-4,6-difluorophenyl)-3-(2-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(2-bromo-4,6-difluorophenyl)-3-(2-chlorophenyl)thiourea
PubChem CID19679700
Molecular FormulaC13H8BrClF2N2S
Molecular Weight377.64 g/mol
Exact Mass375.92
IUPAC Name1-(2-bromo-4,6-difluorophenyl)-3-(2-chlorophenyl)thiourea
SMILESFc1cc(F)c(NC(=S)Nc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C13H8BrClF2N2S/c14-8-5-7(16)6-10(17)12(8)19-13(20)18-11-4-2-1-3-9(11)15/h1-6H,(H2,18,19,20)
InChIKeyQYEASUQULNAIBR-UHFFFAOYSA-N
XLogP5.19
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.64
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3-(2-chlorophenyl)thiourea?
The IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3-(2-chlorophenyl)thiourea (CID 19679700) is 1-(2-bromo-4,6-difluorophenyl)-3-(2-chlorophenyl)thiourea.
What is the SMILES notation for 1-(2-bromo-4,6-difluorophenyl)-3-(2-chlorophenyl)thiourea?
The canonical SMILES for 1-(2-bromo-4,6-difluorophenyl)-3-(2-chlorophenyl)thiourea is Fc1cc(F)c(NC(=S)Nc2ccccc2Cl)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4,6-difluorophenyl)-3-(2-chlorophenyl)thiourea?
The InChIKey is QYEASUQULNAIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF2N2S/c14-8-5-7(16)6-10(17)12(8)19-13(20)18-11-4-2-1-3-9(11)15/h1-6H,(H2,18,19,20).
What are the key properties of 1-(2-bromo-4,6-difluorophenyl)-3-(2-chlorophenyl)thiourea?
1-(2-bromo-4,6-difluorophenyl)-3-(2-chlorophenyl)thiourea has a molecular weight of 377.64 g/mol, XLogP of 5.19, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-difluorophenyl)-3-(2-chlorophenyl)thiourea is sourced from PubChem (CID 19679700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).