1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C15H12F4N2S — CID 19687237

IUPAC1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(F)c(NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H12F4N2S/c1-9-5-6-12(16)13(7-9)21-14(22)20-11-4-2-3-10(8-11)15(17,18)19/h2-8H,1H3,(H2,20,21,22)
InChIKeyHXLNVXGEAXHOGW-UHFFFAOYSA-N
MW328.33 g/mol
LogP4.96
Rot. Bonds2

About 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 19687237) has the molecular formula C15H12F4N2S and a molecular weight of 328.33 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID19687237
Molecular FormulaC15H12F4N2S
Molecular Weight328.33 g/mol
Exact Mass328.07
IUPAC Name1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(F)c(NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H12F4N2S/c1-9-5-6-12(16)13(7-9)21-14(22)20-11-4-2-3-10(8-11)15(17,18)19/h2-8H,1H3,(H2,20,21,22)
InChIKeyHXLNVXGEAXHOGW-UHFFFAOYSA-N
XLogP4.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 54.96
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-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489486
1-(3-chlorophenyl)-3-(2-fluoro-5-methylphenyl)thiourea
CID 19687203
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53364840
1-(5-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19686091
1-(2-fluoro-5-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364863
1-(2-chloro-5-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489485
1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17298996
1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4863091
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4101764
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 19687237) is 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is Cc1ccc(F)c(NC(=S)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is HXLNVXGEAXHOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2S/c1-9-5-6-12(16)13(7-9)21-14(22)20-11-4-2-3-10(8-11)15(17,18)19/h2-8H,1H3,(H2,20,21,22).
What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 328.33 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19687237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).