2-methyl-N-(2-methylprop-2-enoyl)-N-(3-methylsulfanylpropanoyl)prop-2-enamide

C12H17NO3S — CID 139970761

IUPAC2-methyl-N-(2-methylprop-2-enoyl)-N-(3-methylsulfanylpropanoyl)prop-2-enamide
SMILESC=C(C)C(=O)N(C(=O)CCSC)C(=O)C(=C)C
InChIInChI=1S/C12H17NO3S/c1-8(2)11(15)13(12(16)9(3)4)10(14)6-7-17-5/h1,3,6-7H2,2,4-5H3
InChIKeyDRBCGVNCFJLLFZ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.77
Rot. Bonds5

About 2-methyl-N-(2-methylprop-2-enoyl)-N-(3-methylsulfanylpropanoyl)prop-2-enamide

2-methyl-N-(2-methylprop-2-enoyl)-N-(3-methylsulfanylpropanoyl)prop-2-enamide (PubChem CID 139970761) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-methyl-N-(2-methylprop-2-enoyl)-N-(3-methylsulfanylpropanoyl)prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-(2-methylprop-2-enoyl)-N-(3-methylsulfanylpropanoyl)prop-2-enamide
PubChem CID139970761
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-methyl-N-(2-methylprop-2-enoyl)-N-(3-methylsulfanylpropanoyl)prop-2-enamide
SMILESC=C(C)C(=O)N(C(=O)CCSC)C(=O)C(=C)C
InChIInChI=1S/C12H17NO3S/c1-8(2)11(15)13(12(16)9(3)4)10(14)6-7-17-5/h1,3,6-7H2,2,4-5H3
InChIKeyDRBCGVNCFJLLFZ-UHFFFAOYSA-N
XLogP1.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[methyl(3-methylsulfanylpropanoyl)amino] acetate
CID 89286042
N,N-diacetyl-2-methylprop-2-enamide
CID 22336365
N,N-bis(2-hydroxyethyl)-3-methylsulfanylpropanamide
CID 61235441
azane;N,N,2-trimethylprop-2-enamide
CID 162327856
sodium;hydride;4-methylsulfanylbutan-2-one
CID 175274491
N,N-bis(ethylsulfanyl)-2-methylprop-2-enamide
CID 20554156
4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one
CID 167215138
N-(2-bromoethyl)-N-cyclobutyl-3-methylsulfanylpropanamide
CID 102873226
N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide
CID 142314206
N,N-dimethyl-4-(2-methylsulfanylethylamino)butanamide
CID 63965989
sodium 4-methylsulfanyl-2-oxobutan-1-olate
CID 87390153
4-(2-methylsulfanylethylsulfanyl)butan-2-one
CID 130647594

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylprop-2-enoyl)-N-(3-methylsulfanylpropanoyl)prop-2-enamide?
The IUPAC name of 2-methyl-N-(2-methylprop-2-enoyl)-N-(3-methylsulfanylpropanoyl)prop-2-enamide (CID 139970761) is 2-methyl-N-(2-methylprop-2-enoyl)-N-(3-methylsulfanylpropanoyl)prop-2-enamide.
What is the SMILES notation for 2-methyl-N-(2-methylprop-2-enoyl)-N-(3-methylsulfanylpropanoyl)prop-2-enamide?
The canonical SMILES for 2-methyl-N-(2-methylprop-2-enoyl)-N-(3-methylsulfanylpropanoyl)prop-2-enamide is C=C(C)C(=O)N(C(=O)CCSC)C(=O)C(=C)C.
What is the InChIKey of 2-methyl-N-(2-methylprop-2-enoyl)-N-(3-methylsulfanylpropanoyl)prop-2-enamide?
The InChIKey is DRBCGVNCFJLLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8(2)11(15)13(12(16)9(3)4)10(14)6-7-17-5/h1,3,6-7H2,2,4-5H3.
What are the key properties of 2-methyl-N-(2-methylprop-2-enoyl)-N-(3-methylsulfanylpropanoyl)prop-2-enamide?
2-methyl-N-(2-methylprop-2-enoyl)-N-(3-methylsulfanylpropanoyl)prop-2-enamide has a molecular weight of 255.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylprop-2-enoyl)-N-(3-methylsulfanylpropanoyl)prop-2-enamide is sourced from PubChem (CID 139970761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).