(2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide

C12H22N2O2S — CID 6546976

IUPAC(2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide
SMILESC[C@@H]1CN(C(=S)NC[C@@H]2CCCO2)C[C@@H](C)O1
InChIInChI=1S/C12H22N2O2S/c1-9-7-14(8-10(2)16-9)12(17)13-6-11-4-3-5-15-11/h9-11H,3-8H2,1-2H3,(H,13,17)/t9-,10-,11+/m1/s1
InChIKeyXFAFRMXCZYHJRZ-MXWKQRLJSA-N
MW258.39 g/mol
LogP1.15
Rot. Bonds2

About (2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide

(2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide (PubChem CID 6546976) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is (2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide.

Molecular Properties

Compound Name(2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide
PubChem CID6546976
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name(2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide
SMILESC[C@@H]1CN(C(=S)NC[C@@H]2CCCO2)C[C@@H](C)O1
InChIInChI=1S/C12H22N2O2S/c1-9-7-14(8-10(2)16-9)12(17)13-6-11-4-3-5-15-11/h9-11H,3-8H2,1-2H3,(H,13,17)/t9-,10-,11+/m1/s1
InChIKeyXFAFRMXCZYHJRZ-MXWKQRLJSA-N
XLogP1.15
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide with MolForge

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Related Compounds

4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
CID 7276428
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
(2S)-2-[(5-chloro-1-methylpiperidin-3-yl)oxymethyl]-N-(oxolan-2-ylmethyl)morpholine-4-carbothioamide
CID 89174014
N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
CID 6951956
4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carboxamide
CID 75864044
4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2957974
2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138986
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19654469
N'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144810
1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
CID 8669320
(2S,6S)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]oxan-4-amine
CID 97358325
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide?
The IUPAC name of (2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide (CID 6546976) is (2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide.
What is the SMILES notation for (2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide?
The canonical SMILES for (2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide is C[C@@H]1CN(C(=S)NC[C@@H]2CCCO2)C[C@@H](C)O1.
What is the InChIKey of (2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide?
The InChIKey is XFAFRMXCZYHJRZ-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-9-7-14(8-10(2)16-9)12(17)13-6-11-4-3-5-15-11/h9-11H,3-8H2,1-2H3,(H,13,17)/t9-,10-,11+/m1/s1.
What are the key properties of (2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide?
(2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide has a molecular weight of 258.39 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide is sourced from PubChem (CID 6546976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).