N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide

C16H22N2O4S — CID 1242393

IUPACN-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)N2C[C@H](C)O[C@@H](C)C2)cc1OC
InChIInChI=1S/C16H22N2O4S/c1-10-8-18(9-11(2)22-10)16(23)17-15(19)12-5-6-13(20-3)14(7-12)21-4/h5-7,10-11H,8-9H2,1-4H3,(H,17,19,23)/t10-,11-/m0/s1
InChIKeyXAOXZEXNAMPSNP-QWRGUYRKSA-N
MW338.43 g/mol
LogP1.83
Rot. Bonds3

About N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide

N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide (PubChem CID 1242393) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide
PubChem CID1242393
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)N2C[C@H](C)O[C@@H](C)C2)cc1OC
InChIInChI=1S/C16H22N2O4S/c1-10-8-18(9-11(2)22-10)16(23)17-15(19)12-5-6-13(20-3)14(7-12)21-4/h5-7,10-11H,8-9H2,1-4H3,(H,17,19,23)/t10-,11-/m0/s1
InChIKeyXAOXZEXNAMPSNP-QWRGUYRKSA-N
XLogP1.83
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide
CID 18823179
N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide
CID 886437
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3-methoxyphenyl)methanethione
CID 135764170
N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide
CID 2250350
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55317184
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione
CID 40963230
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione
CID 1264364
N-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide
CID 126241124
2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126232347
(2R,6R)-N-(2-methoxy-5-methylphenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 971545
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 102938320
2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide
CID 695632

Frequently Asked Questions

What is the IUPAC name of N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide (CID 1242393) is N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=S)N2C[C@H](C)O[C@@H](C)C2)cc1OC.
What is the InChIKey of N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide?
The InChIKey is XAOXZEXNAMPSNP-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-10-8-18(9-11(2)22-10)16(23)17-15(19)12-5-6-13(20-3)14(7-12)21-4/h5-7,10-11H,8-9H2,1-4H3,(H,17,19,23)/t10-,11-/m0/s1.
What are the key properties of N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide?
N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide has a molecular weight of 338.43 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 1242393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).