1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C15H12F4N2S — CID 883518

IUPAC1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H12F4N2S/c16-12-6-4-10(5-7-12)9-20-14(22)21-13-3-1-2-11(8-13)15(17,18)19/h1-8H,9H2,(H2,20,21,22)
InChIKeyXMHLYSNHXYZSLU-UHFFFAOYSA-N
MW328.33 g/mol
LogP4.33
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 883518) has the molecular formula C15H12F4N2S and a molecular weight of 328.33 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID883518
Molecular FormulaC15H12F4N2S
Molecular Weight328.33 g/mol
Exact Mass328.07
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H12F4N2S/c16-12-6-4-10(5-7-12)9-20-14(22)21-13-3-1-2-11(8-13)15(17,18)19/h1-8H,9H2,(H2,20,21,22)
InChIKeyXMHLYSNHXYZSLU-UHFFFAOYSA-N
XLogP4.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 883518) is 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is Fc1ccc(CNC(=S)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is XMHLYSNHXYZSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2S/c16-12-6-4-10(5-7-12)9-20-14(22)21-13-3-1-2-11(8-13)15(17,18)19/h1-8H,9H2,(H2,20,21,22).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 328.33 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 883518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).