[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione

C16H23NO4S — CID 40963230

IUPAC[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione
SMILESCOc1cc(C(=S)N2C[C@H](C)O[C@@H](C)C2)cc(OC)c1OC
InChIInChI=1S/C16H23NO4S/c1-10-8-17(9-11(2)21-10)16(22)12-6-13(18-3)15(20-5)14(7-12)19-4/h6-7,10-11H,8-9H2,1-5H3/t10-,11-/m0/s1
InChIKeyNEMOZOUNRBMOKL-QWRGUYRKSA-N
MW325.43 g/mol
LogP2.50
Rot. Bonds4

About [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione

[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione (PubChem CID 40963230) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione.

Molecular Properties

Compound Name[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione
PubChem CID40963230
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione
SMILESCOc1cc(C(=S)N2C[C@H](C)O[C@@H](C)C2)cc(OC)c1OC
InChIInChI=1S/C16H23NO4S/c1-10-8-17(9-11(2)21-10)16(22)12-6-13(18-3)15(20-5)14(7-12)19-4/h6-7,10-11H,8-9H2,1-5H3/t10-,11-/m0/s1
InChIKeyNEMOZOUNRBMOKL-QWRGUYRKSA-N
XLogP2.50
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione
CID 1264364
(3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione
CID 137022081
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3-methoxyphenyl)methanethione
CID 135764170
pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione
CID 969955
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3-methoxyphenyl)methanethione
CID 40963220
N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide
CID 1242393
(3-bromo-4-ethoxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 35864203
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione
CID 137129262
2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126274817
(2S,6S)-2,6-dimethyl-4-[(3,4,5-trimethoxyphenyl)methyl]morpholine
CID 755065
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3,4,5-trimethoxybenzamide
CID 42944718
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899372

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione?
The IUPAC name of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione (CID 40963230) is [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione.
What is the SMILES notation for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione?
The canonical SMILES for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione is COc1cc(C(=S)N2C[C@H](C)O[C@@H](C)C2)cc(OC)c1OC.
What is the InChIKey of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione?
The InChIKey is NEMOZOUNRBMOKL-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-10-8-17(9-11(2)21-10)16(22)12-6-13(18-3)15(20-5)14(7-12)19-4/h6-7,10-11H,8-9H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione?
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione has a molecular weight of 325.43 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione is sourced from PubChem (CID 40963230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).