1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea

C14H11BrClFN2S — CID 46924144

IUPAC1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)Nc1ccc(F)cc1Br
InChIInChI=1S/C14H11BrClFN2S/c1-8-6-9(16)2-4-12(8)18-14(20)19-13-5-3-10(17)7-11(13)15/h2-7H,1H3,(H2,18,19,20)
InChIKeyKAPFJGFYGPTGLL-UHFFFAOYSA-N
MW373.68 g/mol
LogP5.36
Rot. Bonds2

About 1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea

1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea (PubChem CID 46924144) has the molecular formula C14H11BrClFN2S and a molecular weight of 373.68 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
PubChem CID46924144
Molecular FormulaC14H11BrClFN2S
Molecular Weight373.68 g/mol
Exact Mass371.95
IUPAC Name1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)Nc1ccc(F)cc1Br
InChIInChI=1S/C14H11BrClFN2S/c1-8-6-9(16)2-4-12(8)18-14(20)19-13-5-3-10(17)7-11(13)15/h2-7H,1H3,(H2,18,19,20)
InChIKeyKAPFJGFYGPTGLL-UHFFFAOYSA-N
XLogP5.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.68
LogP ≤ 55.36
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-(4-chloro-2-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 46924150
1-(2-chloro-5-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924142
1-(4-chloro-2-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 46924089
1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679918
1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679914
1-(2-bromo-4-fluorophenyl)-3-propylthiourea
CID 115583541
1-(4-bromo-2-chlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 19687313
1-(2-chloro-5-fluorophenyl)-3-(4-fluoro-3-methylphenyl)thiourea
CID 53365051
1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea
CID 3482975
N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide
CID 2796884
N'-(2-bromo-4-methylphenyl)-N-(4-chloro-2-methylphenyl)propanediamide
CID 108955213
1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-2-ylthiourea
CID 4738940

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea (CID 46924144) is 1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea is Cc1cc(Cl)ccc1NC(=S)Nc1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea?
The InChIKey is KAPFJGFYGPTGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFN2S/c1-8-6-9(16)2-4-12(8)18-14(20)19-13-5-3-10(17)7-11(13)15/h2-7H,1H3,(H2,18,19,20).
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea?
1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea has a molecular weight of 373.68 g/mol, XLogP of 5.36, 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-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea is sourced from PubChem (CID 46924144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).