1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea

C13H9BrClFN2S — CID 5207325

IUPAC1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccccc2Br)cc1Cl
InChIInChI=1S/C13H9BrClFN2S/c14-9-3-1-2-4-12(9)18-13(19)17-8-5-6-11(16)10(15)7-8/h1-7H,(H2,17,18,19)
InChIKeyWSMSWSJKPQAOFU-UHFFFAOYSA-N
MW359.65 g/mol
LogP5.05
Rot. Bonds2

About 1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea

1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea (PubChem CID 5207325) has the molecular formula C13H9BrClFN2S and a molecular weight of 359.65 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea
PubChem CID5207325
Molecular FormulaC13H9BrClFN2S
Molecular Weight359.65 g/mol
Exact Mass357.93
IUPAC Name1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccccc2Br)cc1Cl
InChIInChI=1S/C13H9BrClFN2S/c14-9-3-1-2-4-12(9)18-13(19)17-8-5-6-11(16)10(15)7-8/h1-7H,(H2,17,18,19)
InChIKeyWSMSWSJKPQAOFU-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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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-(2-phenylphenyl)thiourea
CID 19711789
1-(3-chloro-4-fluorophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364990
1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17380627
1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364985
1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 8749644
1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 972689
1-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea
CID 2621118
1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488807
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyphenyl)urea
CID 108871538
N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide
CID 17370916

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea?
The IUPAC name of 1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea (CID 5207325) is 1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea?
The canonical SMILES for 1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea is Fc1ccc(NC(=S)Nc2ccccc2Br)cc1Cl.
What is the InChIKey of 1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea?
The InChIKey is WSMSWSJKPQAOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2S/c14-9-3-1-2-4-12(9)18-13(19)17-8-5-6-11(16)10(15)7-8/h1-7H,(H2,17,18,19).
What are the key properties of 1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea?
1-(2-bromophenyl)-3-(3-chloro-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-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 5207325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).