1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea

C14H10BrF3N2S — CID 19679756

IUPAC1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2c(F)cc(F)cc2Br)cc1
InChIInChI=1S/C14H10BrF3N2S/c15-11-5-10(17)6-12(18)13(11)20-14(21)19-7-8-1-3-9(16)4-2-8/h1-6H,7H2,(H2,19,20,21)
InChIKeyXSQXHOPIHMBRFG-UHFFFAOYSA-N
MW375.21 g/mol
LogP4.35
Rot. Bonds3

About 1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea

1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 19679756) has the molecular formula C14H10BrF3N2S and a molecular weight of 375.21 g/mol. Its IUPAC name is 1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID19679756
Molecular FormulaC14H10BrF3N2S
Molecular Weight375.21 g/mol
Exact Mass373.97
IUPAC Name1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2c(F)cc(F)cc2Br)cc1
InChIInChI=1S/C14H10BrF3N2S/c15-11-5-10(17)6-12(18)13(11)20-14(21)19-7-8-1-3-9(16)4-2-8/h1-6H,7H2,(H2,19,20,21)
InChIKeyXSQXHOPIHMBRFG-UHFFFAOYSA-N
XLogP4.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 54.35
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-(2-bromo-4,6-difluorophenyl)-3-methylthiourea
CID 19679745
1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19679760
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-(2-bromo-4,6-difluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115570838
1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 17263012
2-bromo-4,6-difluoro-N-[(4-methylphenyl)methyl]aniline
CID 43168289
1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea
CID 3256503
N-(2-bromo-4,6-difluorophenyl)-4-(bromomethyl)benzamide
CID 102850915
1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 3309595
N-[(4-bromophenyl)methyl]-2,4,6-trifluorobenzamide
CID 65099122
(2-bromo-4,6-difluorophenyl)urea
CID 43347715
2-bromo-N-[(2,4-difluorophenyl)methyl]-4,6-difluoroaniline
CID 43168292

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea (CID 19679756) is 1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea is Fc1ccc(CNC(=S)Nc2c(F)cc(F)cc2Br)cc1.
What is the InChIKey of 1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is XSQXHOPIHMBRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N2S/c15-11-5-10(17)6-12(18)13(11)20-14(21)19-7-8-1-3-9(16)4-2-8/h1-6H,7H2,(H2,19,20,21).
What are the key properties of 1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea?
1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 375.21 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 19679756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).