N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]but-3-enamide

C14H19NOS — CID 50951044

IUPACN-methyl-N-[2-(4-methylphenyl)sulfanylethyl]but-3-enamide
SMILESC=CCC(=O)N(C)CCSc1ccc(C)cc1
InChIInChI=1S/C14H19NOS/c1-4-5-14(16)15(3)10-11-17-13-8-6-12(2)7-9-13/h4,6-9H,1,5,10-11H2,2-3H3
InChIKeyJGGJDQYDTGFBQH-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.12
Rot. Bonds6

About N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]but-3-enamide

N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]but-3-enamide (PubChem CID 50951044) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]but-3-enamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-methylphenyl)sulfanylethyl]but-3-enamide
PubChem CID50951044
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC NameN-methyl-N-[2-(4-methylphenyl)sulfanylethyl]but-3-enamide
SMILESC=CCC(=O)N(C)CCSc1ccc(C)cc1
InChIInChI=1S/C14H19NOS/c1-4-5-14(16)15(3)10-11-17-13-8-6-12(2)7-9-13/h4,6-9H,1,5,10-11H2,2-3H3
InChIKeyJGGJDQYDTGFBQH-UHFFFAOYSA-N
XLogP3.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]but-3-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Prosulfocarb
CID 62020
2-[(4-methylphenyl)thio]-N-(2-phenylethyl)acetamide
CID 846869
1-[2-(4-Methylphenyl)sulfanylacetyl]piperidine-4-carboxamide
CID 886822
1-Morpholino-2-(p-tolylthio)ethanone
CID 875760
N,N-diethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2889554
2-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)acetamide
CID 846730
3-[(4-methylphenyl)sulfanyl]-N-(propan-2-yl)propanamide
CID 848239
2-[(4-Methylphenyl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 875861
1-{3-[(4-Methylphenyl)thio]propanoyl}pyrrolidine
CID 893368
N,N-dimethyl-3-[(4-methylphenyl)thio]propanamide
CID 893856
N-tert-butyl-3-[(4-methylphenyl)sulfanyl]propanamide
CID 900385
4-Methylphenyl 3-(4-methyl-1-piperidinyl)-3-oxopropyl sulfide
CID 900529

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]but-3-enamide?
The IUPAC name of N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]but-3-enamide (CID 50951044) is N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]but-3-enamide.
What is the SMILES notation for N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]but-3-enamide?
The canonical SMILES for N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]but-3-enamide is C=CCC(=O)N(C)CCSc1ccc(C)cc1.
What is the InChIKey of N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]but-3-enamide?
The InChIKey is JGGJDQYDTGFBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-4-5-14(16)15(3)10-11-17-13-8-6-12(2)7-9-13/h4,6-9H,1,5,10-11H2,2-3H3.
What are the key properties of N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]but-3-enamide?
N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]but-3-enamide has a molecular weight of 249.38 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]but-3-enamide is sourced from PubChem (CID 50951044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).