1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea

C17H17F3N2O2S — CID 3865117

IUPAC1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
SMILESCOc1ccc(C)cc1NC(=S)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O2S/c1-11-6-7-15(23-2)14(8-11)22-16(25)21-10-12-4-3-5-13(9-12)24-17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22,25)
InChIKeyJSJCLYOQOZGBMS-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.39
Rot. Bonds5

About 1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea

1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea (PubChem CID 3865117) has the molecular formula C17H17F3N2O2S and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
PubChem CID3865117
Molecular FormulaC17H17F3N2O2S
Molecular Weight370.40 g/mol
Exact Mass370.10
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
SMILESCOc1ccc(C)cc1NC(=S)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O2S/c1-11-6-7-15(23-2)14(8-11)22-16(25)21-10-12-4-3-5-13(9-12)24-17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22,25)
InChIKeyJSJCLYOQOZGBMS-UHFFFAOYSA-N
XLogP4.39
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
CID 3786652
1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea
CID 3436270
1-(2-methoxy-5-methylphenyl)-3-propylthiourea
CID 8627484
1-(2-methoxy-5-methylphenyl)-3-naphthalen-1-ylthiourea
CID 971903
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488762
2-methoxy-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 791955
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53364840
1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea
CID 19650169
1-butyl-3-(2-methoxy-5-methylphenyl)thiourea
CID 8627468
1-(2-methoxy-5-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649928
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
CID 3717572
1-benzyl-3-(2-methoxy-5-methylphenyl)urea
CID 4694869

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea (CID 3865117) is 1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea is COc1ccc(C)cc1NC(=S)NCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea?
The InChIKey is JSJCLYOQOZGBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2S/c1-11-6-7-15(23-2)14(8-11)22-16(25)21-10-12-4-3-5-13(9-12)24-17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea?
1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea has a molecular weight of 370.40 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea is sourced from PubChem (CID 3865117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).