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

C16H22N2O4S — CID 2963484

IUPACN-(2,6-dimethylmorpholine-4-carbothioyl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CC(C)OC(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)
InChIKeyXAOXZEXNAMPSNP-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.83
Rot. Bonds3

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

N-(2,6-dimethylmorpholine-4-carbothioyl)-3,4-dimethoxybenzamide (PubChem CID 2963484) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-(2,6-dimethylmorpholine-4-carbothioyl)-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(2,6-dimethylmorpholine-4-carbothioyl)-3,4-dimethoxybenzamide
PubChem CID2963484
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN-(2,6-dimethylmorpholine-4-carbothioyl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CC(C)OC(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)
InChIKeyXAOXZEXNAMPSNP-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylmorpholine-4-carbothioyl)-3,4-dimethoxybenzamide?
The IUPAC name of N-(2,6-dimethylmorpholine-4-carbothioyl)-3,4-dimethoxybenzamide (CID 2963484) is N-(2,6-dimethylmorpholine-4-carbothioyl)-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(2,6-dimethylmorpholine-4-carbothioyl)-3,4-dimethoxybenzamide?
The canonical SMILES for N-(2,6-dimethylmorpholine-4-carbothioyl)-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=S)N2CC(C)OC(C)C2)cc1OC.
What is the InChIKey of N-(2,6-dimethylmorpholine-4-carbothioyl)-3,4-dimethoxybenzamide?
The InChIKey is XAOXZEXNAMPSNP-UHFFFAOYSA-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).
What are the key properties of N-(2,6-dimethylmorpholine-4-carbothioyl)-3,4-dimethoxybenzamide?
N-(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-(2,6-dimethylmorpholine-4-carbothioyl)-3,4-dimethoxybenzamide is sourced from PubChem (CID 2963484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).