N-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide

C14H20N2OS — CID 79285008

IUPACN-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)NC(C)c1ccc(SC)cc1
InChIInChI=1S/C14H20N2OS/c1-4-9-15-10-14(17)16-11(2)12-5-7-13(18-3)8-6-12/h4-8,11,15H,1,9-10H2,2-3H3,(H,16,17)
InChIKeyADEWQEKZTSYNAB-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.36
Rot. Bonds7

About N-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide

N-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide (PubChem CID 79285008) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is N-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide.

Molecular Properties

Compound NameN-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide
PubChem CID79285008
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC NameN-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)NC(C)c1ccc(SC)cc1
InChIInChI=1S/C14H20N2OS/c1-4-9-15-10-14(17)16-11(2)12-5-7-13(18-3)8-6-12/h4-8,11,15H,1,9-10H2,2-3H3,(H,16,17)
InChIKeyADEWQEKZTSYNAB-UHFFFAOYSA-N
XLogP2.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 81363876
N-[1-(4-cyanophenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79286223
N-[2-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]-2-oxoethyl]propanamide
CID 94671225
N-[(1R)-1-(3-fluorophenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 81365829
2-[2-[1-(4-methylsulfanylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427697
6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid
CID 60942052
N-[1-(2,6-difluorophenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79286334
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(prop-2-enylamino)acetamide
CID 51653519
2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 14883609
N-[(1R)-1-(2-methylphenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 81379898
N-(1-phenylethyl)-4-[[2-(prop-2-enylamino)acetyl]amino]benzamide
CID 54820620
(2R)-2-amino-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 78971913

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide?
The IUPAC name of N-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide (CID 79285008) is N-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide.
What is the SMILES notation for N-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide?
The canonical SMILES for N-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide is C=CCNCC(=O)NC(C)c1ccc(SC)cc1.
What is the InChIKey of N-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide?
The InChIKey is ADEWQEKZTSYNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-4-9-15-10-14(17)16-11(2)12-5-7-13(18-3)8-6-12/h4-8,11,15H,1,9-10H2,2-3H3,(H,16,17).
What are the key properties of N-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide?
N-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide has a molecular weight of 264.39 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide is sourced from PubChem (CID 79285008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).