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

C14H10F4N2S — CID 5053889

IUPAC1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H10F4N2S/c15-10-3-7-12(8-4-10)20-13(21)19-11-5-1-9(2-6-11)14(16,17)18/h1-8H,(H2,19,20,21)
InChIKeyQLYKEBLTBAGGFM-UHFFFAOYSA-N
MW314.31 g/mol
LogP4.65
Rot. Bonds2

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

1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 5053889) has the molecular formula C14H10F4N2S and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID5053889
Molecular FormulaC14H10F4N2S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H10F4N2S/c15-10-3-7-12(8-4-10)20-13(21)19-11-5-1-9(2-6-11)14(16,17)18/h1-8H,(H2,19,20,21)
InChIKeyQLYKEBLTBAGGFM-UHFFFAOYSA-N
XLogP4.65
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 54.65
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-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17262922
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17312818
1-N'-(4-fluorophenyl)-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982390
1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea
CID 132555403
1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100763318
1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17312668
1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 18543145
3-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27844351
4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312809
1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea
CID 2731256

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea (CID 5053889) is 1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea is Fc1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is QLYKEBLTBAGGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N2S/c15-10-3-7-12(8-4-10)20-13(21)19-11-5-1-9(2-6-11)14(16,17)18/h1-8H,(H2,19,20,21).
What are the key properties of 1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 314.31 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 5053889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).