4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide

C13H22N2O3S — CID 104958745

IUPAC4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide
SMILESC[C@@H]1CN(C(=O)C2(C(N)=S)CCOCC2)C[C@H](C)O1
InChIInChI=1S/C13H22N2O3S/c1-9-7-15(8-10(2)18-9)12(16)13(11(14)19)3-5-17-6-4-13/h9-10H,3-8H2,1-2H3,(H2,14,19)/t9-,10+
InChIKeyLTHAZHDCAXXFOP-AOOOYVTPSA-N
MW286.40 g/mol
LogP0.71
Rot. Bonds2

About 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide

4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide (PubChem CID 104958745) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide.

Molecular Properties

Compound Name4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide
PubChem CID104958745
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide
SMILESC[C@@H]1CN(C(=O)C2(C(N)=S)CCOCC2)C[C@H](C)O1
InChIInChI=1S/C13H22N2O3S/c1-9-7-15(8-10(2)18-9)12(16)13(11(14)19)3-5-17-6-4-13/h9-10H,3-8H2,1-2H3,(H2,14,19)/t9-,10+
InChIKeyLTHAZHDCAXXFOP-AOOOYVTPSA-N
XLogP0.71
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]oxane-4-carbothioamide
CID 104967489
4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide
CID 102957868
4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide
CID 65281063
4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide
CID 63004555
1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
CID 114536931
(4-aminooxan-4-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 115295112
4-[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide
CID 81464935
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopropane-1-carbothioamide
CID 115559910
(1-aminocyclopentyl)-(2,6-dimethylmorpholin-4-yl)methanone;hydrochloride
CID 119261690
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopentane-1-carbothioamide
CID 113335705
3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide
CID 43120415
1-(2,6-dimethylmorpholine-4-carbonyl)cyclobutane-1-carbonitrile
CID 78994637

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide?
The IUPAC name of 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide (CID 104958745) is 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide.
What is the SMILES notation for 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide?
The canonical SMILES for 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide is C[C@@H]1CN(C(=O)C2(C(N)=S)CCOCC2)C[C@H](C)O1.
What is the InChIKey of 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide?
The InChIKey is LTHAZHDCAXXFOP-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-9-7-15(8-10(2)18-9)12(16)13(11(14)19)3-5-17-6-4-13/h9-10H,3-8H2,1-2H3,(H2,14,19)/t9-,10+.
What are the key properties of 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide?
4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide has a molecular weight of 286.40 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide is sourced from PubChem (CID 104958745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).