N-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide

C11H20N2O2S — CID 107770644

IUPACN-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide
SMILESCC(O)C(C)SCCC(=O)N(C)CCC#N
InChIInChI=1S/C11H20N2O2S/c1-9(14)10(2)16-8-5-11(15)13(3)7-4-6-12/h9-10,14H,4-5,7-8H2,1-3H3
InChIKeyJIFRXBNURABHTB-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.25
Rot. Bonds7

About N-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide

N-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide (PubChem CID 107770644) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide
PubChem CID107770644
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC NameN-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide
SMILESCC(O)C(C)SCCC(=O)N(C)CCC#N
InChIInChI=1S/C11H20N2O2S/c1-9(14)10(2)16-8-5-11(15)13(3)7-4-6-12/h9-10,14H,4-5,7-8H2,1-3H3
InChIKeyJIFRXBNURABHTB-UHFFFAOYSA-N
XLogP1.25
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 79682818
N-(2-cyanoethyl)-N-methyl-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide
CID 112706646
N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide
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N-(2-cyanoethyl)-N-methyl-3-[methyl(2-methylpropyl)amino]propanamide
CID 43289053
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
N-(2-cyanoethyl)-N-methylpropanamide
CID 21036687
N-(2-cyanoethyl)-N-methyl-2-[methyl(1-methylsulfanylpropan-2-yl)amino]acetamide
CID 112692197
5-amino-N-(2-cyanoethyl)-N,4-dimethylpentanamide
CID 82017217
N-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide
CID 60850594
ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate
CID 43618381
N-(2-cyanoethyl)-3-[2-(dimethylamino)ethyl-methylamino]-N-methylpropanamide
CID 55228110
N-(2-cyanoethyl)-3-methoxy-N-methylpropanamide
CID 43289311

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide (CID 107770644) is N-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide is CC(O)C(C)SCCC(=O)N(C)CCC#N.
What is the InChIKey of N-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide?
The InChIKey is JIFRXBNURABHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-9(14)10(2)16-8-5-11(15)13(3)7-4-6-12/h9-10,14H,4-5,7-8H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide?
N-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide has a molecular weight of 244.36 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide is sourced from PubChem (CID 107770644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).