3-methyl-N-(2-methylphenyl)-2-sulfanylbut-2-enamide

C12H15NOS — CID 170032570

IUPAC3-methyl-N-(2-methylphenyl)-2-sulfanylbut-2-enamide
SMILESCC(C)=C(S)C(=O)Nc1ccccc1C
InChIInChI=1S/C12H15NOS/c1-8(2)11(15)12(14)13-10-7-5-4-6-9(10)3/h4-7,15H,1-3H3,(H,13,14)
InChIKeyMLLDULMCWCITKY-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.16
Rot. Bonds2

About 3-methyl-N-(2-methylphenyl)-2-sulfanylbut-2-enamide

3-methyl-N-(2-methylphenyl)-2-sulfanylbut-2-enamide (PubChem CID 170032570) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-methyl-N-(2-methylphenyl)-2-sulfanylbut-2-enamide.

Molecular Properties

Compound Name3-methyl-N-(2-methylphenyl)-2-sulfanylbut-2-enamide
PubChem CID170032570
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name3-methyl-N-(2-methylphenyl)-2-sulfanylbut-2-enamide
SMILESCC(C)=C(S)C(=O)Nc1ccccc1C
InChIInChI=1S/C12H15NOS/c1-8(2)11(15)12(14)13-10-7-5-4-6-9(10)3/h4-7,15H,1-3H3,(H,13,14)
InChIKeyMLLDULMCWCITKY-UHFFFAOYSA-N
XLogP3.16
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylphenyl)-2-oxopropanamide
CID 82125210
(2-methylphenyl)urea;phosphane
CID 175888509
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide
CID 107021666
2-fluoro-2-methyl-N-(2-methylphenyl)propanamide
CID 130165272
N-(4-fluorophenyl)-N'-(2-methylphenyl)oxamide
CID 44998554
2-(2-methylanilino)prop-2-enoic acid
CID 67584217
2-(4-chlorophenyl)-N-(2-methylphenyl)-2-oxoacetamide
CID 94282932
2-(diethylamino)-N-(2-methylphenyl)-2-sulfanylideneacetamide
CID 56694544
N-[(2-methylphenyl)carbamothioyl]acetamide
CID 2791906
2-methyl-N-[2-[(2-methylphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 68803257
(2Z,3E)-2-hydroxyimino-N-(2-methylphenyl)-3-[(2-methylphenyl)hydrazinylidene]butanamide
CID 135637878

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylphenyl)-2-sulfanylbut-2-enamide?
The IUPAC name of 3-methyl-N-(2-methylphenyl)-2-sulfanylbut-2-enamide (CID 170032570) is 3-methyl-N-(2-methylphenyl)-2-sulfanylbut-2-enamide.
What is the SMILES notation for 3-methyl-N-(2-methylphenyl)-2-sulfanylbut-2-enamide?
The canonical SMILES for 3-methyl-N-(2-methylphenyl)-2-sulfanylbut-2-enamide is CC(C)=C(S)C(=O)Nc1ccccc1C.
What is the InChIKey of 3-methyl-N-(2-methylphenyl)-2-sulfanylbut-2-enamide?
The InChIKey is MLLDULMCWCITKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-8(2)11(15)12(14)13-10-7-5-4-6-9(10)3/h4-7,15H,1-3H3,(H,13,14).
What are the key properties of 3-methyl-N-(2-methylphenyl)-2-sulfanylbut-2-enamide?
3-methyl-N-(2-methylphenyl)-2-sulfanylbut-2-enamide has a molecular weight of 221.32 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylphenyl)-2-sulfanylbut-2-enamide is sourced from PubChem (CID 170032570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).