2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide

C13H15F3N2OS — CID 21320189

IUPAC2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide
SMILESCCC1OCCN1C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2OS/c1-2-11-18(6-7-19-11)12(20)17-10-5-3-4-9(8-10)13(14,15)16/h3-5,8,11H,2,6-7H2,1H3,(H,17,20)
InChIKeyUYYVVIMNHXJUJD-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.47
Rot. Bonds2

About 2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide

2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide (PubChem CID 21320189) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide.

Molecular Properties

Compound Name2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide
PubChem CID21320189
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide
SMILESCCC1OCCN1C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2OS/c1-2-11-18(6-7-19-11)12(20)17-10-5-3-4-9(8-10)13(14,15)16/h3-5,8,11H,2,6-7H2,1H3,(H,17,20)
InChIKeyUYYVVIMNHXJUJD-UHFFFAOYSA-N
XLogP3.47
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.47
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

3,5-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 19654078
(2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
CID 97010091
4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1312416
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
2-(4-ethyl-3-oxomorpholin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2955032
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
(2S)-2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide
CID 1043560
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340
N-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide
CID 21320187
(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152866
2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41009155
N-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-3-yl]acetamide
CID 134118268

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide?
The IUPAC name of 2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide (CID 21320189) is 2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide.
What is the SMILES notation for 2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide?
The canonical SMILES for 2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide is CCC1OCCN1C(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide?
The InChIKey is UYYVVIMNHXJUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c1-2-11-18(6-7-19-11)12(20)17-10-5-3-4-9(8-10)13(14,15)16/h3-5,8,11H,2,6-7H2,1H3,(H,17,20).
What are the key properties of 2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide?
2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide has a molecular weight of 304.34 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide is sourced from PubChem (CID 21320189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).