(E)-3-methyl-N-[(2-methylphenyl)methyl]-4-sulfanylbut-3-enamide

C13H17NOS — CID 178170772

IUPAC(E)-3-methyl-N-[(2-methylphenyl)methyl]-4-sulfanylbut-3-enamide
SMILESC/C(=C\S)CC(=O)NCc1ccccc1C
InChIInChI=1S/C13H17NOS/c1-10(9-16)7-13(15)14-8-12-6-4-3-5-11(12)2/h3-6,9,16H,7-8H2,1-2H3,(H,14,15)/b10-9+
InChIKeyBHVHHUKAGLTUBP-MDZDMXLPSA-N
MW235.35 g/mol
LogP2.83
Rot. Bonds4

About (E)-3-methyl-N-[(2-methylphenyl)methyl]-4-sulfanylbut-3-enamide

(E)-3-methyl-N-[(2-methylphenyl)methyl]-4-sulfanylbut-3-enamide (PubChem CID 178170772) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (E)-3-methyl-N-[(2-methylphenyl)methyl]-4-sulfanylbut-3-enamide.

Molecular Properties

Compound Name(E)-3-methyl-N-[(2-methylphenyl)methyl]-4-sulfanylbut-3-enamide
PubChem CID178170772
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(E)-3-methyl-N-[(2-methylphenyl)methyl]-4-sulfanylbut-3-enamide
SMILESC/C(=C\S)CC(=O)NCc1ccccc1C
InChIInChI=1S/C13H17NOS/c1-10(9-16)7-13(15)14-8-12-6-4-3-5-11(12)2/h3-6,9,16H,7-8H2,1-2H3,(H,14,15)/b10-9+
InChIKeyBHVHHUKAGLTUBP-MDZDMXLPSA-N
XLogP2.83
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.83
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-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
N-[(2-methylphenyl)methyl]-2-[(2-methylphenyl)methylamino]acetamide
CID 108996489
N-[(2-methylphenyl)methyl]-N'-(2-methylpropyl)propanediamide
CID 108941562
3,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide
CID 110755430
2-(2-methylphenyl)-N-[2-(2-methylphenyl)acetyl]acetamide
CID 140983476
N-[(2-methylphenyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107023566
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
2-ethoxy-N-[(2-methylphenyl)methyl]acetamide
CID 60646213
N'-(2-ethyl-6-methylphenyl)-N-[(2-methylphenyl)methyl]propanediamide
CID 108945437
N-[(2-methylphenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604971
[2-(methylamino)-2-oxoethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 8772697
N-[(2-methylphenyl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 9104654

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-N-[(2-methylphenyl)methyl]-4-sulfanylbut-3-enamide?
The IUPAC name of (E)-3-methyl-N-[(2-methylphenyl)methyl]-4-sulfanylbut-3-enamide (CID 178170772) is (E)-3-methyl-N-[(2-methylphenyl)methyl]-4-sulfanylbut-3-enamide.
What is the SMILES notation for (E)-3-methyl-N-[(2-methylphenyl)methyl]-4-sulfanylbut-3-enamide?
The canonical SMILES for (E)-3-methyl-N-[(2-methylphenyl)methyl]-4-sulfanylbut-3-enamide is C/C(=C\S)CC(=O)NCc1ccccc1C.
What is the InChIKey of (E)-3-methyl-N-[(2-methylphenyl)methyl]-4-sulfanylbut-3-enamide?
The InChIKey is BHVHHUKAGLTUBP-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10(9-16)7-13(15)14-8-12-6-4-3-5-11(12)2/h3-6,9,16H,7-8H2,1-2H3,(H,14,15)/b10-9+.
What are the key properties of (E)-3-methyl-N-[(2-methylphenyl)methyl]-4-sulfanylbut-3-enamide?
(E)-3-methyl-N-[(2-methylphenyl)methyl]-4-sulfanylbut-3-enamide has a molecular weight of 235.35 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-N-[(2-methylphenyl)methyl]-4-sulfanylbut-3-enamide is sourced from PubChem (CID 178170772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).