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

C14H17F3N2OS — CID 62542838

IUPAC1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)NCCC1CCCO1
InChIInChI=1S/C14H17F3N2OS/c15-14(16,17)11-5-1-2-6-12(11)19-13(21)18-8-7-10-4-3-9-20-10/h1-2,5-6,10H,3-4,7-9H2,(H2,18,19,21)
InChIKeyIMQSNVNCJIUKFA-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.56
Rot. Bonds4

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

1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 62542838) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is 1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID62542838
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)NCCC1CCCO1
InChIInChI=1S/C14H17F3N2OS/c15-14(16,17)11-5-1-2-6-12(11)19-13(21)18-8-7-10-4-3-9-20-10/h1-2,5-6,10H,3-4,7-9H2,(H2,18,19,21)
InChIKeyIMQSNVNCJIUKFA-UHFFFAOYSA-N
XLogP3.56
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.56
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-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729327
1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729630
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389949
1-N-(oxolan-2-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109045666
1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729328
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
N-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide
CID 60733960
1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 131865654
1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729222
1-(2-benzoylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51390207
1-(2-benzoylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51390206
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 62542838) is 1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)NCCC1CCCO1.
What is the InChIKey of 1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is IMQSNVNCJIUKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c15-14(16,17)11-5-1-2-6-12(11)19-13(21)18-8-7-10-4-3-9-20-10/h1-2,5-6,10H,3-4,7-9H2,(H2,18,19,21).
What are the key properties of 1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 318.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 62542838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).