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

C13H15F3N2OS — CID 883340

IUPAC1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NC[C@H]2CCCO2)c1
InChIInChI=1S/C13H15F3N2OS/c14-13(15,16)9-3-1-4-10(7-9)18-12(20)17-8-11-5-2-6-19-11/h1,3-4,7,11H,2,5-6,8H2,(H2,17,18,20)/t11-/m1/s1
InChIKeyMQSCHCHOEMPIJL-LLVKDONJSA-N
MW304.34 g/mol
LogP3.17
Rot. Bonds3

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

1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 883340) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is 1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID883340
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NC[C@H]2CCCO2)c1
InChIInChI=1S/C13H15F3N2OS/c14-13(15,16)9-3-1-4-10(7-9)18-12(20)17-8-11-5-2-6-19-11/h1,3-4,7,11H,2,5-6,8H2,(H2,17,18,20)/t11-/m1/s1
InChIKeyMQSCHCHOEMPIJL-LLVKDONJSA-N
XLogP3.17
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.17
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-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 2957218
1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27600507
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8619202
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389949
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8614308
N-(oxolan-2-ylmethyl)-6-[3-(trifluoromethyl)anilino]pyridazine-3-carboxamide
CID 109115094
1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2105675
3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427579

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 883340) is 1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NC[C@H]2CCCO2)c1.
What is the InChIKey of 1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is MQSCHCHOEMPIJL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c14-13(15,16)9-3-1-4-10(7-9)18-12(20)17-8-11-5-2-6-19-11/h1,3-4,7,11H,2,5-6,8H2,(H2,17,18,20)/t11-/m1/s1.
What are the key properties of 1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 304.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 883340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).