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

C12H17NOS — CID 115167356

IUPACN-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide
SMILESCc1ccc(CCNC(=O)CS)c(C)c1
InChIInChI=1S/C12H17NOS/c1-9-3-4-11(10(2)7-9)5-6-13-12(14)8-15/h3-4,7,15H,5-6,8H2,1-2H3,(H,13,14)
InChIKeyHKYGMWHHENOCLA-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.89
Rot. Bonds4

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

N-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide (PubChem CID 115167356) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide
PubChem CID115167356
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameN-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide
SMILESCc1ccc(CCNC(=O)CS)c(C)c1
InChIInChI=1S/C12H17NOS/c1-9-3-4-11(10(2)7-9)5-6-13-12(14)8-15/h3-4,7,15H,5-6,8H2,1-2H3,(H,13,14)
InChIKeyHKYGMWHHENOCLA-UHFFFAOYSA-N
XLogP1.89
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-(2,4-dimethylphenyl)ethyl]acetamide
CID 82109034
2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 115167394
N-[2-(2,4-dimethylphenyl)ethyl]-4-oxopentanamide
CID 115176935
methyl N-[2-(2,4-dimethylphenyl)ethyl]carbamate
CID 110787753
1-[2-(2,4-dimethylphenyl)ethyl]-3-propylurea
CID 110775694
1-(2,4-dimethylphenyl)-3-[2-(2,4-dimethylphenyl)ethyl]urea
CID 3766021
2-(2,4-dimethylphenyl)-N-(2-phenylethyl)acetamide
CID 100770824
1-[2-(2,4-dimethylphenyl)ethyl]-3-(2-phenylethyl)urea
CID 3381220
N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide
CID 115167371
3-(2,4-dimethylphenyl)-N-[3-(methylamino)propyl]propanamide
CID 119430140
N-(2-aminoethyl)-2-(2,4-dimethylphenyl)acetamide
CID 82283351
3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid
CID 115163499

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide?
The IUPAC name of N-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide (CID 115167356) is N-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide?
The canonical SMILES for N-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide is Cc1ccc(CCNC(=O)CS)c(C)c1.
What is the InChIKey of N-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide?
The InChIKey is HKYGMWHHENOCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-9-3-4-11(10(2)7-9)5-6-13-12(14)8-15/h3-4,7,15H,5-6,8H2,1-2H3,(H,13,14).
What are the key properties of N-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide?
N-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide has a molecular weight of 223.34 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide is sourced from PubChem (CID 115167356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).