N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide

C13H19NO3S — CID 115167920

IUPACN-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide
SMILESCOc1ccc(OC)c(CN(C)C(=O)CCS)c1
InChIInChI=1S/C13H19NO3S/c1-14(13(15)6-7-18)9-10-8-11(16-2)4-5-12(10)17-3/h4-5,8,18H,6-7,9H2,1-3H3
InChIKeyKKXPYYKWQFCLIO-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.98
Rot. Bonds6

About N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide

N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide (PubChem CID 115167920) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide
PubChem CID115167920
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide
SMILESCOc1ccc(OC)c(CN(C)C(=O)CCS)c1
InChIInChI=1S/C13H19NO3S/c1-14(13(15)6-7-18)9-10-8-11(16-2)4-5-12(10)17-3/h4-5,8,18H,6-7,9H2,1-3H3
InChIKeyKKXPYYKWQFCLIO-UHFFFAOYSA-N
XLogP1.98
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[(2,5-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 39355922
N-[(2-methoxy-4,5-dimethylphenyl)methyl]-N-methyl-3-sulfanylpropanamide
CID 115167934
N-[(2,5-dimethoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194742
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
N-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-N-methylpropanamide
CID 112790463
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfanylpropanamide
CID 112790479
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 119682698
N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
CID 167819604
2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid
CID 115170385
N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 115167953
1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one
CID 58139295
3-cyclohexyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 112790503

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide (CID 115167920) is N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide is COc1ccc(OC)c(CN(C)C(=O)CCS)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide?
The InChIKey is KKXPYYKWQFCLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-14(13(15)6-7-18)9-10-8-11(16-2)4-5-12(10)17-3/h4-5,8,18H,6-7,9H2,1-3H3.
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide?
N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide has a molecular weight of 269.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide is sourced from PubChem (CID 115167920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).