N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide

C11H19N3O2S — CID 114233668

IUPACN-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide
SMILESCN(C)C(=O)CSCCC(=O)N(C)CCC#N
InChIInChI=1S/C11H19N3O2S/c1-13(2)11(16)9-17-8-5-10(15)14(3)7-4-6-12/h4-5,7-9H2,1-3H3
InChIKeyYFHMCSVBYQBGRQ-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.57
Rot. Bonds7

About N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide

N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide (PubChem CID 114233668) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide
PubChem CID114233668
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC NameN-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide
SMILESCN(C)C(=O)CSCCC(=O)N(C)CCC#N
InChIInChI=1S/C11H19N3O2S/c1-13(2)11(16)9-17-8-5-10(15)14(3)7-4-6-12/h4-5,7-9H2,1-3H3
InChIKeyYFHMCSVBYQBGRQ-UHFFFAOYSA-N
XLogP0.57
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate
CID 43618381
N-(2-cyanoethyl)-3-(2,3-dihydroxypropylsulfanyl)-N-methylpropanamide
CID 79682818
N-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide
CID 107770644
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
N-(2-cyanoethyl)-3-methoxy-N-methylpropanamide
CID 43289311
N-(2-cyanoethyl)-3-[2-(dimethylamino)ethyl-methylamino]-N-methylpropanamide
CID 55228110
N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62898450
N-(2-cyanoethyl)-N-methylpropanamide
CID 21036687
N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide
CID 43289949
N-(2-cyanoethyl)-N-methyl-3-(5-methylpyrimidin-2-yl)sulfanylpropanamide
CID 61383078
N-(2-cyanoethyl)-N-methyl-4-(methylamino)butanamide
CID 60841865
N-(2-cyanoethyl)-N-methyl-3-[methyl(2-methylpropyl)amino]propanamide
CID 43289053

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide (CID 114233668) is N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide is CN(C)C(=O)CSCCC(=O)N(C)CCC#N.
What is the InChIKey of N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide?
The InChIKey is YFHMCSVBYQBGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-13(2)11(16)9-17-8-5-10(15)14(3)7-4-6-12/h4-5,7-9H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide?
N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide has a molecular weight of 257.36 g/mol, XLogP of 0.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide is sourced from PubChem (CID 114233668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).