1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea

C15H10BrF5N2S — CID 3309595

IUPAC1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
SMILESFc1cc(CNC(=S)Nc2ccc(F)cc2Br)cc(C(F)(F)F)c1
InChIInChI=1S/C15H10BrF5N2S/c16-12-6-10(17)1-2-13(12)23-14(24)22-7-8-3-9(15(19,20)21)5-11(18)4-8/h1-6H,7H2,(H2,22,23,24)
InChIKeyITGFKVYFVVXJGP-UHFFFAOYSA-N
MW425.22 g/mol
LogP5.23
Rot. Bonds3

About 1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea

1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 3309595) has the molecular formula C15H10BrF5N2S and a molecular weight of 425.22 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID3309595
Molecular FormulaC15H10BrF5N2S
Molecular Weight425.22 g/mol
Exact Mass423.97
IUPAC Name1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
SMILESFc1cc(CNC(=S)Nc2ccc(F)cc2Br)cc(C(F)(F)F)c1
InChIInChI=1S/C15H10BrF5N2S/c16-12-6-10(17)1-2-13(12)23-14(24)22-7-8-3-9(15(19,20)21)5-11(18)4-8/h1-6H,7H2,(H2,22,23,24)
InChIKeyITGFKVYFVVXJGP-UHFFFAOYSA-N
XLogP5.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.22
LogP ≤ 55.23
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

2-bromo-5-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 107633013
1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 3854147
1-(2-bromo-4-fluorophenyl)-3-propylthiourea
CID 115583541
1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 5220289
1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 3809296
1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea
CID 2826138
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933
1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19679756
2-amino-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 58597427
1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3728140
2-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylaniline
CID 115350292
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylaniline
CID 115350196

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea (CID 3309595) is 1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea is Fc1cc(CNC(=S)Nc2ccc(F)cc2Br)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is ITGFKVYFVVXJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF5N2S/c16-12-6-10(17)1-2-13(12)23-14(24)22-7-8-3-9(15(19,20)21)5-11(18)4-8/h1-6H,7H2,(H2,22,23,24).
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea?
1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 425.22 g/mol, XLogP of 5.23, 3 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-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 3309595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).