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

C12H22N2O2S — CID 970234

IUPAC(2R,6R)-2,6-dimethyl-N-[[(2R)-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-GMTAPVOTSA-N
MW258.39 g/mol
LogP1.15
Rot. Bonds2

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

(2R,6R)-2,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]morpholine-4-carbothioamide (PubChem CID 970234) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is (2R,6R)-2,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]morpholine-4-carbothioamide.

Molecular Properties

Compound Name(2R,6R)-2,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]morpholine-4-carbothioamide
PubChem CID970234
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name(2R,6R)-2,6-dimethyl-N-[[(2R)-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-GMTAPVOTSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]morpholine-4-carbothioamide?
The IUPAC name of (2R,6R)-2,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]morpholine-4-carbothioamide (CID 970234) is (2R,6R)-2,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]morpholine-4-carbothioamide.
What is the SMILES notation for (2R,6R)-2,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]morpholine-4-carbothioamide?
The canonical SMILES for (2R,6R)-2,6-dimethyl-N-[[(2R)-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-[[(2R)-oxolan-2-yl]methyl]morpholine-4-carbothioamide?
The InChIKey is XFAFRMXCZYHJRZ-GMTAPVOTSA-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-[[(2R)-oxolan-2-yl]methyl]morpholine-4-carbothioamide?
(2R,6R)-2,6-dimethyl-N-[[(2R)-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-[[(2R)-oxolan-2-yl]methyl]morpholine-4-carbothioamide is sourced from PubChem (CID 970234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).