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

C15H12F4N2S — CID 100763318

IUPAC1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESFc1ccccc1CNC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H12F4N2S/c16-13-4-2-1-3-10(13)9-20-14(22)21-12-7-5-11(6-8-12)15(17,18)19/h1-8H,9H2,(H2,20,21,22)
InChIKeyLRITVARCSSQARE-UHFFFAOYSA-N
MW328.33 g/mol
LogP4.33
Rot. Bonds3

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

1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 100763318) has the molecular formula C15H12F4N2S and a molecular weight of 328.33 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID100763318
Molecular FormulaC15H12F4N2S
Molecular Weight328.33 g/mol
Exact Mass328.07
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESFc1ccccc1CNC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H12F4N2S/c16-13-4-2-1-3-10(13)9-20-14(22)21-12-7-5-11(6-8-12)15(17,18)19/h1-8H,9H2,(H2,20,21,22)
InChIKeyLRITVARCSSQARE-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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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 8749644
1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100763294
1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3766873
2-[(2-fluorophenyl)methylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108997575
1-(4-cyclopentyloxyphenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 100763441
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942
3-(2-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26716432
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea
CID 132555403
1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587592
methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
CID 23642037
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98000588

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 100763318) is 1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea is Fc1ccccc1CNC(=S)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LRITVARCSSQARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2S/c16-13-4-2-1-3-10(13)9-20-14(22)21-12-7-5-11(6-8-12)15(17,18)19/h1-8H,9H2,(H2,20,21,22).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[(2-fluorophenyl)methyl]-3-[4-(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-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100763318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).