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

C15H19F3N2OS — CID 16554036

IUPAC1-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea
SMILESFC(F)(F)c1ccc(CCNC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C15H19F3N2OS/c16-15(17,18)12-5-3-11(4-6-12)7-8-19-14(22)20-10-13-2-1-9-21-13/h3-6,13H,1-2,7-10H2,(H2,19,20,22)
InChIKeyDIDMTYYDXWAJKG-UHFFFAOYSA-N
MW332.39 g/mol
LogP2.89
Rot. Bonds5

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

1-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea (PubChem CID 16554036) has the molecular formula C15H19F3N2OS and a molecular weight of 332.39 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea
PubChem CID16554036
Molecular FormulaC15H19F3N2OS
Molecular Weight332.39 g/mol
Exact Mass332.12
IUPAC Name1-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea
SMILESFC(F)(F)c1ccc(CCNC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C15H19F3N2OS/c16-15(17,18)12-5-3-11(4-6-12)7-8-19-14(22)20-10-13-2-1-9-21-13/h3-6,13H,1-2,7-10H2,(H2,19,20,22)
InChIKeyDIDMTYYDXWAJKG-UHFFFAOYSA-N
XLogP2.89
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.89
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-Phenylethyl)-3-(tetrahydrofuran-2-ylmethyl)thiourea
CID 2918416
5-(2-Phenylethyl)-1-(tetrahydro-2-furanylmethyl)-1,3,5-triazinane-2-thione
CID 4352142
3-(4-Methylphenyl)-N-[(oxolan-2-YL)methyl]pyrrolidine-1-carbothioamide
CID 4559157
1-[2-(4-Fluorophenyl)ethyl]-3-(tetrahydrofuran-2-ylmethyl)thiourea
CID 2956906
1-[2-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 971325
1-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 971326
1-[(2-Fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 4344234
1-[(2-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7944325
1-[(2-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7944327
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7944846
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7944848
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7944850

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea (CID 16554036) is 1-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea is FC(F)(F)c1ccc(CCNC(=S)NCC2CCCO2)cc1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea?
The InChIKey is DIDMTYYDXWAJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2OS/c16-15(17,18)12-5-3-11(4-6-12)7-8-19-14(22)20-10-13-2-1-9-21-13/h3-6,13H,1-2,7-10H2,(H2,19,20,22).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea?
1-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea has a molecular weight of 332.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea is sourced from PubChem (CID 16554036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).