1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)thiourea

C17H16F4N2S — CID 5007323

IUPAC1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)thiourea
SMILESFc1c(CNC(=S)NCCc2ccccc2)cccc1C(F)(F)F
InChIInChI=1S/C17H16F4N2S/c18-15-13(7-4-8-14(15)17(19,20)21)11-23-16(24)22-10-9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,22,23,24)
InChIKeyRILUSANYPBYEAK-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.05
Rot. Bonds5

About 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)thiourea

1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)thiourea (PubChem CID 5007323) has the molecular formula C17H16F4N2S and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)thiourea
PubChem CID5007323
Molecular FormulaC17H16F4N2S
Molecular Weight356.39 g/mol
Exact Mass356.10
IUPAC Name1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)thiourea
SMILESFc1c(CNC(=S)NCCc2ccccc2)cccc1C(F)(F)F
InChIInChI=1S/C17H16F4N2S/c18-15-13(7-4-8-14(15)17(19,20)21)11-23-16(24)22-10-9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,22,23,24)
InChIKeyRILUSANYPBYEAK-UHFFFAOYSA-N
XLogP4.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.05
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

N,N'-Dibenzylthiourea
CID 838375
1,1-Dibenzyl-3-prop-2-en-1-ylthiourea
CID 1552103
1-Benzyl-5-phenethyl-1,3,5-triazinane-2-thione
CID 751710
(8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
CID 6518494
1-Cyclohexyl-3-(1-phenyl-ethyl)-thiourea
CID 2788079
1,3-Bis(2-phenylethyl)thiourea
CID 799650
1-[1-(4-Butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 17264329
1-[1-(2,5-Dimethylphenyl)ethyl]-3-(4-fluorobenzyl)thiourea
CID 17283315
1-Benzyl-3-(4-phenylbutyl)thiourea
CID 19650185
1-Cyclohexyl-3-[1-(4-ethylphenyl)ethyl]thiourea
CID 19675085
1-[1-(4-Ethylphenyl)ethyl]-3-(4-fluorobenzyl)thiourea
CID 19675102
1-(4-Fluorobenzyl)-3-(1-phenylpropyl)thiourea
CID 19675344

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)thiourea (CID 5007323) is 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)thiourea is Fc1c(CNC(=S)NCCc2ccccc2)cccc1C(F)(F)F.
What is the InChIKey of 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)thiourea?
The InChIKey is RILUSANYPBYEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2S/c18-15-13(7-4-8-14(15)17(19,20)21)11-23-16(24)22-10-9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,22,23,24).
What are the key properties of 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)thiourea?
1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 356.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 5007323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).