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

C17H17F3N2OS — CID 3596467

IUPAC1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
SMILESCOc1cccc(NC(=S)NCCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H17F3N2OS/c1-23-15-7-3-6-14(11-15)22-16(24)21-9-8-12-4-2-5-13(10-12)17(18,19)20/h2-7,10-11H,8-9H2,1H3,(H2,21,22,24)
InChIKeyHXRKBFJGTZUNMG-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.24
Rot. Bonds5

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

1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea (PubChem CID 3596467) has the molecular formula C17H17F3N2OS and a molecular weight of 354.40 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
PubChem CID3596467
Molecular FormulaC17H17F3N2OS
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
SMILESCOc1cccc(NC(=S)NCCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H17F3N2OS/c1-23-15-7-3-6-14(11-15)22-16(24)21-9-8-12-4-2-5-13(10-12)17(18,19)20/h2-7,10-11H,8-9H2,1H3,(H2,21,22,24)
InChIKeyHXRKBFJGTZUNMG-UHFFFAOYSA-N
XLogP4.24
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.24
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-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 3803335
1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 5092422
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
N-[2-(3-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 155530519
1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea
CID 3594293
1-(3-ethoxyphenyl)-3-[3-(3-methoxyphenyl)propyl]thiourea
CID 100676423
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 886944
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 8615071
1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100676636

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea (CID 3596467) is 1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea is COc1cccc(NC(=S)NCCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea?
The InChIKey is HXRKBFJGTZUNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2OS/c1-23-15-7-3-6-14(11-15)22-16(24)21-9-8-12-4-2-5-13(10-12)17(18,19)20/h2-7,10-11H,8-9H2,1H3,(H2,21,22,24).
What are the key properties of 1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea?
1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea has a molecular weight of 354.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea is sourced from PubChem (CID 3596467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).