N-methyl-N-[2-[2-[methyl(prop-2-enoyl)amino]ethylsulfanyl]ethyl]prop-2-enamide

C12H20N2O2S — CID 23396071

IUPACN-methyl-N-[2-[2-[methyl(prop-2-enoyl)amino]ethylsulfanyl]ethyl]prop-2-enamide
SMILESC=CC(=O)N(C)CCSCCN(C)C(=O)C=C
InChIInChI=1S/C12H20N2O2S/c1-5-11(15)13(3)7-9-17-10-8-14(4)12(16)6-2/h5-6H,1-2,7-10H2,3-4H3
InChIKeyGPWGTZNFTIWFFV-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.01
Rot. Bonds8

About N-methyl-N-[2-[2-[methyl(prop-2-enoyl)amino]ethylsulfanyl]ethyl]prop-2-enamide

N-methyl-N-[2-[2-[methyl(prop-2-enoyl)amino]ethylsulfanyl]ethyl]prop-2-enamide (PubChem CID 23396071) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N-methyl-N-[2-[2-[methyl(prop-2-enoyl)amino]ethylsulfanyl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[2-[2-[methyl(prop-2-enoyl)amino]ethylsulfanyl]ethyl]prop-2-enamide
PubChem CID23396071
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC NameN-methyl-N-[2-[2-[methyl(prop-2-enoyl)amino]ethylsulfanyl]ethyl]prop-2-enamide
SMILESC=CC(=O)N(C)CCSCCN(C)C(=O)C=C
InChIInChI=1S/C12H20N2O2S/c1-5-11(15)13(3)7-9-17-10-8-14(4)12(16)6-2/h5-6H,1-2,7-10H2,3-4H3
InChIKeyGPWGTZNFTIWFFV-UHFFFAOYSA-N
XLogP1.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[2-[methyl(prop-2-enoyl)amino]ethylsulfanyl]ethyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[2-[2-[methyl(prop-2-enoyl)amino]ethylsulfanyl]ethyl]prop-2-enamide (CID 23396071) is N-methyl-N-[2-[2-[methyl(prop-2-enoyl)amino]ethylsulfanyl]ethyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[2-[2-[methyl(prop-2-enoyl)amino]ethylsulfanyl]ethyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[2-[2-[methyl(prop-2-enoyl)amino]ethylsulfanyl]ethyl]prop-2-enamide is C=CC(=O)N(C)CCSCCN(C)C(=O)C=C.
What is the InChIKey of N-methyl-N-[2-[2-[methyl(prop-2-enoyl)amino]ethylsulfanyl]ethyl]prop-2-enamide?
The InChIKey is GPWGTZNFTIWFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-5-11(15)13(3)7-9-17-10-8-14(4)12(16)6-2/h5-6H,1-2,7-10H2,3-4H3.
What are the key properties of N-methyl-N-[2-[2-[methyl(prop-2-enoyl)amino]ethylsulfanyl]ethyl]prop-2-enamide?
N-methyl-N-[2-[2-[methyl(prop-2-enoyl)amino]ethylsulfanyl]ethyl]prop-2-enamide has a molecular weight of 256.37 g/mol, XLogP of 1.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[2-[methyl(prop-2-enoyl)amino]ethylsulfanyl]ethyl]prop-2-enamide is sourced from PubChem (CID 23396071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).