1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea

C15H13F3N2O2S — CID 53488765

IUPAC1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESCOc1cccc(NC(=S)Nc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C15H13F3N2O2S/c1-21-12-6-2-4-10(8-12)19-14(23)20-11-5-3-7-13(9-11)22-15(16,17)18/h2-9H,1H3,(H2,19,20,23)
InChIKeyQBFMSIZNESDICY-UHFFFAOYSA-N
MW342.34 g/mol
LogP4.40
Rot. Bonds4

About 1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea

1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea (PubChem CID 53488765) has the molecular formula C15H13F3N2O2S and a molecular weight of 342.34 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
PubChem CID53488765
Molecular FormulaC15H13F3N2O2S
Molecular Weight342.34 g/mol
Exact Mass342.06
IUPAC Name1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESCOc1cccc(NC(=S)Nc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C15H13F3N2O2S/c1-21-12-6-2-4-10(8-12)19-14(23)20-11-5-3-7-13(9-11)22-15(16,17)18/h2-9H,1H3,(H2,19,20,23)
InChIKeyQBFMSIZNESDICY-UHFFFAOYSA-N
XLogP4.40
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 54.40
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-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365208
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488782
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488762
1-(5-fluoro-2-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365215
1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488824
1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488807
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53364840
2-hydroxy-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38204734
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea (CID 53488765) is 1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea is COc1cccc(NC(=S)Nc2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is QBFMSIZNESDICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2S/c1-21-12-6-2-4-10(8-12)19-14(23)20-11-5-3-7-13(9-11)22-15(16,17)18/h2-9H,1H3,(H2,19,20,23).
What are the key properties of 1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 342.34 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 53488765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).