1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea

C20H22F4N2S — CID 3854147

IUPAC1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCCCCc1ccc(NC(=S)NCc2cc(F)cc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C20H22F4N2S/c1-3-4-5-14-6-7-18(13(2)8-14)26-19(27)25-12-15-9-16(20(22,23)24)11-17(21)10-15/h6-11H,3-5,12H2,1-2H3,(H2,25,26,27)
InChIKeyMDMLBKYVRKBGOT-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.98
Rot. Bonds6

About 1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea

1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 3854147) has the molecular formula C20H22F4N2S and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID3854147
Molecular FormulaC20H22F4N2S
Molecular Weight398.47 g/mol
Exact Mass398.14
IUPAC Name1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCCCCc1ccc(NC(=S)NCc2cc(F)cc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C20H22F4N2S/c1-3-4-5-14-6-7-18(13(2)8-14)26-19(27)25-12-15-9-16(20(22,23)24)11-17(21)10-15/h6-11H,3-5,12H2,1-2H3,(H2,25,26,27)
InChIKeyMDMLBKYVRKBGOT-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'}

Analyze 1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea
CID 3772234
1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 3309595
1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3683880
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylaniline
CID 115350196
1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 3809296
1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3862295
1-butyl-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679933
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 83306725
methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate
CID 3761063
1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 5220289
2-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylaniline
CID 115350292
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933

Frequently Asked Questions

What is the IUPAC name of 1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea (CID 3854147) is 1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea is CCCCc1ccc(NC(=S)NCc2cc(F)cc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of 1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is MDMLBKYVRKBGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2S/c1-3-4-5-14-6-7-18(13(2)8-14)26-19(27)25-12-15-9-16(20(22,23)24)11-17(21)10-15/h6-11H,3-5,12H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea?
1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(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-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 3854147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).