1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea

C17H17F3N2OS — CID 19675841

IUPAC1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCOc1ccc(C(C)NC(=S)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2OS/c1-11(12-7-9-13(23-2)10-8-12)21-16(24)22-15-6-4-3-5-14(15)17(18,19)20/h3-11H,1-2H3,(H2,21,22,24)
InChIKeyGFMZOMJFUGSALD-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.76
Rot. Bonds4

About 1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 19675841) has the molecular formula C17H17F3N2OS and a molecular weight of 354.40 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID19675841
Molecular FormulaC17H17F3N2OS
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCOc1ccc(C(C)NC(=S)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2OS/c1-11(12-7-9-13(23-2)10-8-12)21-16(24)22-15-6-4-3-5-14(15)17(18,19)20/h3-11H,1-2H3,(H2,21,22,24)
InChIKeyGFMZOMJFUGSALD-UHFFFAOYSA-N
XLogP4.76
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 ≤ 54.76
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-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100642846
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzamide
CID 28560281
1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 127071372
1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19651956
1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17298995
1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19652324
1-(2-hydroxyethyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 12622951
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643161
1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea
CID 108886327
2-(4-methoxyphenyl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 46772610
1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 133215327
1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19650949

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 19675841) is 1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea is COc1ccc(C(C)NC(=S)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is GFMZOMJFUGSALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2OS/c1-11(12-7-9-13(23-2)10-8-12)21-16(24)22-15-6-4-3-5-14(15)17(18,19)20/h3-11H,1-2H3,(H2,21,22,24).
What are the key properties of 1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 354.40 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19675841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).