N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide

C13H19NO2S — CID 115167371

IUPACN-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide
SMILESCOc1cc(C)c(CCNC(=O)CS)cc1C
InChIInChI=1S/C13H19NO2S/c1-9-7-12(16-3)10(2)6-11(9)4-5-14-13(15)8-17/h6-7,17H,4-5,8H2,1-3H3,(H,14,15)
InChIKeyCVTFPSOQYYEXSE-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.90
Rot. Bonds5

About N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide

N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide (PubChem CID 115167371) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide
PubChem CID115167371
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide
SMILESCOc1cc(C)c(CCNC(=O)CS)cc1C
InChIInChI=1S/C13H19NO2S/c1-9-7-12(16-3)10(2)6-11(9)4-5-14-13(15)8-17/h6-7,17H,4-5,8H2,1-3H3,(H,14,15)
InChIKeyCVTFPSOQYYEXSE-UHFFFAOYSA-N
XLogP1.90
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 115167394
N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]butanamide
CID 110788062
N-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]-2-hydroxyacetamide
CID 115140079
2-(2-methoxy-4,5-dimethylphenyl)ethylcarbamic acid
CID 115171106
3-amino-N-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]propanamide
CID 115153004
N-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide
CID 115167356
N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]pyridine-4-carboxamide;hydrochloride
CID 110788069
N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 110789806
1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea
CID 115192926
2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide
CID 115167183
N-[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl]acetamide
CID 110788808
3-cyano-N-[2-(2-methoxy-4,5-dimethylphenyl)ethyl]propanamide
CID 115173936

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide?
The IUPAC name of N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide (CID 115167371) is N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide?
The canonical SMILES for N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide is COc1cc(C)c(CCNC(=O)CS)cc1C.
What is the InChIKey of N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide?
The InChIKey is CVTFPSOQYYEXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-7-12(16-3)10(2)6-11(9)4-5-14-13(15)8-17/h6-7,17H,4-5,8H2,1-3H3,(H,14,15).
What are the key properties of N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide?
N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide has a molecular weight of 253.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide is sourced from PubChem (CID 115167371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).