3-(1-cyanoethylsulfanyl)-N-methylpropanamide

C7H12N2OS — CID 131227678

IUPAC3-(1-cyanoethylsulfanyl)-N-methylpropanamide
SMILESCNC(=O)CCSC(C)C#N
InChIInChI=1S/C7H12N2OS/c1-6(5-8)11-4-3-7(10)9-2/h6H,3-4H2,1-2H3,(H,9,10)
InChIKeyHQSCKZWDPGBAFA-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.77
Rot. Bonds4

About 3-(1-cyanoethylsulfanyl)-N-methylpropanamide

3-(1-cyanoethylsulfanyl)-N-methylpropanamide (PubChem CID 131227678) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-(1-cyanoethylsulfanyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(1-cyanoethylsulfanyl)-N-methylpropanamide
PubChem CID131227678
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name3-(1-cyanoethylsulfanyl)-N-methylpropanamide
SMILESCNC(=O)CCSC(C)C#N
InChIInChI=1S/C7H12N2OS/c1-6(5-8)11-4-3-7(10)9-2/h6H,3-4H2,1-2H3,(H,9,10)
InChIKeyHQSCKZWDPGBAFA-UHFFFAOYSA-N
XLogP0.77
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid
CID 66139179
ethane;N-methyl-3-methylsulfanylpropanamide
CID 143646682
N-methyl-3-phosphanylsulfanylpropanamide
CID 123504025
3-(3-methylbutan-2-ylsulfanyl)propanehydrazide
CID 107760969
2-(1-cyanopropylsulfanyl)-N-methylacetamide
CID 130489917
(2R)-2-amino-3-[3-(methylamino)-3-oxopropyl]sulfanylpropanoic acid
CID 62324056
2-(3-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
CID 103705550
3-[1-(3-hydrazinyl-3-oxopropyl)sulfanylethylsulfanyl]propanehydrazide
CID 140969773
3-dihydroxyphosphinothioylsulfanyl-N-methylpropanamide
CID 87376124
3-ethoxysulfanyl-N-methylpropanamide
CID 175326328
[[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium
CID 146747636
N,N'-dimethylheptanediamide
CID 15166696

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanoethylsulfanyl)-N-methylpropanamide?
The IUPAC name of 3-(1-cyanoethylsulfanyl)-N-methylpropanamide (CID 131227678) is 3-(1-cyanoethylsulfanyl)-N-methylpropanamide.
What is the SMILES notation for 3-(1-cyanoethylsulfanyl)-N-methylpropanamide?
The canonical SMILES for 3-(1-cyanoethylsulfanyl)-N-methylpropanamide is CNC(=O)CCSC(C)C#N.
What is the InChIKey of 3-(1-cyanoethylsulfanyl)-N-methylpropanamide?
The InChIKey is HQSCKZWDPGBAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-6(5-8)11-4-3-7(10)9-2/h6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 3-(1-cyanoethylsulfanyl)-N-methylpropanamide?
3-(1-cyanoethylsulfanyl)-N-methylpropanamide has a molecular weight of 172.25 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanoethylsulfanyl)-N-methylpropanamide is sourced from PubChem (CID 131227678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).