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

C17H17F3N2OS — CID 3862295

IUPAC1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCOc1ccc(NC(=S)NCc2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C17H17F3N2OS/c1-11-9-14(23-2)7-8-15(11)22-16(24)21-10-12-3-5-13(6-4-12)17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22,24)
InChIKeyNXSLRRGAKDMBKN-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.51
Rot. Bonds4

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

1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 3862295) has the molecular formula C17H17F3N2OS and a molecular weight of 354.40 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID3862295
Molecular FormulaC17H17F3N2OS
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCOc1ccc(NC(=S)NCc2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C17H17F3N2OS/c1-11-9-14(23-2)7-8-15(11)22-16(24)21-10-12-3-5-13(6-4-12)17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22,24)
InChIKeyNXSLRRGAKDMBKN-UHFFFAOYSA-N
XLogP4.51
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3822404
1-(2-tert-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8627741
1-(4-methoxy-2-methylphenyl)-3-(2-methylphenyl)thiourea
CID 19678122
1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 3854147
1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575039
methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
CID 23642037
N-(2,4-dimethylphenyl)-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108963048
1-(2-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)methyl]thiourea
CID 166435741
1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575037
4-fluoro-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 29299136
1-(3,5-dichlorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea
CID 19678141
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111798507

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea (CID 3862295) is 1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea is COc1ccc(NC(=S)NCc2ccc(C(F)(F)F)cc2)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is NXSLRRGAKDMBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2OS/c1-11-9-14(23-2)7-8-15(11)22-16(24)21-10-12-3-5-13(6-4-12)17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 354.40 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 3862295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).