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

C14H21NOS — CID 115168067

IUPACN-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide
SMILESCc1ccc(C)c(CCN(C)C(=O)CCS)c1
InChIInChI=1S/C14H21NOS/c1-11-4-5-12(2)13(10-11)6-8-15(3)14(16)7-9-17/h4-5,10,17H,6-9H2,1-3H3
InChIKeyJGCCBBLDWJAYJV-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.62
Rot. Bonds5

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

N-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide (PubChem CID 115168067) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide
PubChem CID115168067
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC NameN-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide
SMILESCc1ccc(C)c(CCN(C)C(=O)CCS)c1
InChIInChI=1S/C14H21NOS/c1-11-4-5-12(2)13(10-11)6-8-15(3)14(16)7-9-17/h4-5,10,17H,6-9H2,1-3H3
InChIKeyJGCCBBLDWJAYJV-UHFFFAOYSA-N
XLogP2.62
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(2,5-dimethylphenyl)ethyl]-N-methylacetamide
CID 82127686
N-methyl-3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
CID 115168083
[2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol
CID 115228360
2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid
CID 98017340
1-amino-N-[2-(2,5-dimethylphenyl)ethyl]-N-methylcyclopropane-1-carboxamide
CID 115190000
N-(2,5-dimethylphenyl)-N-methyl-3-sulfanylpropanamide
CID 115167704
3-amino-N-[2-(2,5-dimethylphenyl)ethyl]-N-methylcyclobutane-1-carboxamide
CID 115161715
3-hydroxy-N-[2-(2-methoxy-5-methylphenyl)ethyl]-N-methylpropanamide
CID 115139401
N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 115167953
N-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide
CID 115176598
2-[2-(2,5-dimethylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128131
3-(2,4-dimethylphenyl)-N-(3-hydroxybutyl)-N-methylpropanamide
CID 111695476

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide?
The IUPAC name of N-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide (CID 115168067) is N-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide.
What is the SMILES notation for N-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide?
The canonical SMILES for N-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide is Cc1ccc(C)c(CCN(C)C(=O)CCS)c1.
What is the InChIKey of N-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide?
The InChIKey is JGCCBBLDWJAYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-11-4-5-12(2)13(10-11)6-8-15(3)14(16)7-9-17/h4-5,10,17H,6-9H2,1-3H3.
What are the key properties of N-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide?
N-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide has a molecular weight of 251.39 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide is sourced from PubChem (CID 115168067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).