1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea

C20H22F4N2S — CID 3772234

IUPAC1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCCCCc1ccc(NC(=S)NCc2cccc(C(F)(F)F)c2F)c(C)c1
InChIInChI=1S/C20H22F4N2S/c1-3-4-6-14-9-10-17(13(2)11-14)26-19(27)25-12-15-7-5-8-16(18(15)21)20(22,23)24/h5,7-11H,3-4,6,12H2,1-2H3,(H2,25,26,27)
InChIKeyRRCZVRCHIJCBRB-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.98
Rot. Bonds6

About 1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea

1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 3772234) has the molecular formula C20H22F4N2S and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID3772234
Molecular FormulaC20H22F4N2S
Molecular Weight398.47 g/mol
Exact Mass398.14
IUPAC Name1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCCCCc1ccc(NC(=S)NCc2cccc(C(F)(F)F)c2F)c(C)c1
InChIInChI=1S/C20H22F4N2S/c1-3-4-6-14-9-10-17(13(2)11-14)26-19(27)25-12-15-7-5-8-16(18(15)21)20(22,23)24/h5,7-11H,3-4,6,12H2,1-2H3,(H2,25,26,27)
InChIKeyRRCZVRCHIJCBRB-UHFFFAOYSA-N
XLogP5.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.98
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-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea (CID 3772234) is 1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea is CCCCc1ccc(NC(=S)NCc2cccc(C(F)(F)F)c2F)c(C)c1.
What is the InChIKey of 1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is RRCZVRCHIJCBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2S/c1-3-4-6-14-9-10-17(13(2)11-14)26-19(27)25-12-15-7-5-8-16(18(15)21)20(22,23)24/h5,7-11H,3-4,6,12H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea?
1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 398.47 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 3772234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).