1-methyl-3-[[(2S)-oxolan-2-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]thiourea

C15H19F3N2OS — CID 8787268

IUPAC1-methyl-3-[[(2S)-oxolan-2-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C15H19F3N2OS/c1-20(14(22)19-9-13-3-2-8-21-13)10-11-4-6-12(7-5-11)15(16,17)18/h4-7,13H,2-3,8-10H2,1H3,(H,19,22)/t13-/m0/s1
InChIKeyPEFWUQGKYAJMIF-ZDUSSCGKSA-N
MW332.39 g/mol
LogP3.19
Rot. Bonds4

About 1-methyl-3-[[(2S)-oxolan-2-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]thiourea

1-methyl-3-[[(2S)-oxolan-2-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 8787268) has the molecular formula C15H19F3N2OS and a molecular weight of 332.39 g/mol. Its IUPAC name is 1-methyl-3-[[(2S)-oxolan-2-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[(2S)-oxolan-2-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID8787268
Molecular FormulaC15H19F3N2OS
Molecular Weight332.39 g/mol
Exact Mass332.12
IUPAC Name1-methyl-3-[[(2S)-oxolan-2-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C15H19F3N2OS/c1-20(14(22)19-9-13-3-2-8-21-13)10-11-4-6-12(7-5-11)15(16,17)18/h4-7,13H,2-3,8-10H2,1H3,(H,19,22)/t13-/m0/s1
InChIKeyPEFWUQGKYAJMIF-ZDUSSCGKSA-N
XLogP3.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroisoquinoline-2(1H)-carbothioamide
CID 4767732
1-(2-Phenylethyl)-3-(tetrahydrofuran-2-ylmethyl)thiourea
CID 2918416
5-Benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione
CID 3546586
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
4-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 3192014
2-[[[(2S,5R)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile
CID 22884185
2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile
CID 22884186
[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methanamine
CID 141835808
(4-Methyl-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine
CID 3144563
1-[2-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 971325

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(2S)-oxolan-2-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-methyl-3-[[(2S)-oxolan-2-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]thiourea (CID 8787268) is 1-methyl-3-[[(2S)-oxolan-2-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-methyl-3-[[(2S)-oxolan-2-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-methyl-3-[[(2S)-oxolan-2-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]thiourea is CN(Cc1ccc(C(F)(F)F)cc1)C(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 1-methyl-3-[[(2S)-oxolan-2-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is PEFWUQGKYAJMIF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19F3N2OS/c1-20(14(22)19-9-13-3-2-8-21-13)10-11-4-6-12(7-5-11)15(16,17)18/h4-7,13H,2-3,8-10H2,1H3,(H,19,22)/t13-/m0/s1.
What are the key properties of 1-methyl-3-[[(2S)-oxolan-2-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
1-methyl-3-[[(2S)-oxolan-2-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 332.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(2S)-oxolan-2-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 8787268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).