N-(2-cyanoethyl)-3-(2,3-dihydroxypropylsulfanyl)-N-methylpropanamide

C10H18N2O3S — CID 79682818

IUPACN-(2-cyanoethyl)-3-(2,3-dihydroxypropylsulfanyl)-N-methylpropanamide
SMILESCN(CCC#N)C(=O)CCSCC(O)CO
InChIInChI=1S/C10H18N2O3S/c1-12(5-2-4-11)10(15)3-6-16-8-9(14)7-13/h9,13-14H,2-3,5-8H2,1H3
InChIKeyRSHXXAODZKWGPS-UHFFFAOYSA-N
MW246.33 g/mol
LogP-0.17
Rot. Bonds8

About N-(2-cyanoethyl)-3-(2,3-dihydroxypropylsulfanyl)-N-methylpropanamide

N-(2-cyanoethyl)-3-(2,3-dihydroxypropylsulfanyl)-N-methylpropanamide (PubChem CID 79682818) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-(2,3-dihydroxypropylsulfanyl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-(2,3-dihydroxypropylsulfanyl)-N-methylpropanamide
PubChem CID79682818
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC NameN-(2-cyanoethyl)-3-(2,3-dihydroxypropylsulfanyl)-N-methylpropanamide
SMILESCN(CCC#N)C(=O)CCSCC(O)CO
InChIInChI=1S/C10H18N2O3S/c1-12(5-2-4-11)10(15)3-6-16-8-9(14)7-13/h9,13-14H,2-3,5-8H2,1H3
InChIKeyRSHXXAODZKWGPS-UHFFFAOYSA-N
XLogP-0.17
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide
CID 114233668
N-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide
CID 107770644
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate
CID 43618381
N-(2-cyanoethyl)-N-methyl-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide
CID 112706646
N-(2-cyanoethyl)-N-methyl-3-[methyl(2-methylpropyl)amino]propanamide
CID 43289053
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-methylpropanamide
CID 21036687
N-(2-cyanoethyl)-N-methyl-3-[methyl(pentan-3-yl)amino]propanamide
CID 43571057
5-amino-N-(2-cyanoethyl)-N,4-dimethylpentanamide
CID 82017217
N-(2-cyanoethyl)-N-methyl-2-[methyl(1-methylsulfanylpropan-2-yl)amino]acetamide
CID 112692197

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-(2,3-dihydroxypropylsulfanyl)-N-methylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-3-(2,3-dihydroxypropylsulfanyl)-N-methylpropanamide (CID 79682818) is N-(2-cyanoethyl)-3-(2,3-dihydroxypropylsulfanyl)-N-methylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-(2,3-dihydroxypropylsulfanyl)-N-methylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-(2,3-dihydroxypropylsulfanyl)-N-methylpropanamide is CN(CCC#N)C(=O)CCSCC(O)CO.
What is the InChIKey of N-(2-cyanoethyl)-3-(2,3-dihydroxypropylsulfanyl)-N-methylpropanamide?
The InChIKey is RSHXXAODZKWGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-12(5-2-4-11)10(15)3-6-16-8-9(14)7-13/h9,13-14H,2-3,5-8H2,1H3.
What are the key properties of N-(2-cyanoethyl)-3-(2,3-dihydroxypropylsulfanyl)-N-methylpropanamide?
N-(2-cyanoethyl)-3-(2,3-dihydroxypropylsulfanyl)-N-methylpropanamide has a molecular weight of 246.33 g/mol, XLogP of -0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-(2,3-dihydroxypropylsulfanyl)-N-methylpropanamide is sourced from PubChem (CID 79682818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).