1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea

C14H14F6N2OS — CID 2957218

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESFC(F)(F)c1cc(NC(=S)NCC2CCCO2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H14F6N2OS/c15-13(16,17)8-4-9(14(18,19)20)6-10(5-8)22-12(24)21-7-11-2-1-3-23-11/h4-6,11H,1-3,7H2,(H2,21,22,24)
InChIKeyJAFYIBNMLWIHJP-UHFFFAOYSA-N
MW372.33 g/mol
LogP4.19
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2957218) has the molecular formula C14H14F6N2OS and a molecular weight of 372.33 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2957218
Molecular FormulaC14H14F6N2OS
Molecular Weight372.33 g/mol
Exact Mass372.07
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESFC(F)(F)c1cc(NC(=S)NCC2CCCO2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H14F6N2OS/c15-13(16,17)8-4-9(14(18,19)20)6-10(5-8)22-12(24)21-7-11-2-1-3-23-11/h4-6,11H,1-3,7H2,(H2,21,22,24)
InChIKeyJAFYIBNMLWIHJP-UHFFFAOYSA-N
XLogP4.19
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 54.19
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-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340
1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27600507
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316
1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799412
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389949
1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea
CID 4767492
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea
CID 11991143
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8619202
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea (CID 2957218) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea is FC(F)(F)c1cc(NC(=S)NCC2CCCO2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is JAFYIBNMLWIHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6N2OS/c15-13(16,17)8-4-9(14(18,19)20)6-10(5-8)22-12(24)21-7-11-2-1-3-23-11/h4-6,11H,1-3,7H2,(H2,21,22,24).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 372.33 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2957218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).