2-(1-cyanopropylsulfanyl)-N-methylacetamide

C7H12N2OS — CID 130489917

IUPAC2-(1-cyanopropylsulfanyl)-N-methylacetamide
SMILESCCC(C#N)SCC(=O)NC
InChIInChI=1S/C7H12N2OS/c1-3-6(4-8)11-5-7(10)9-2/h6H,3,5H2,1-2H3,(H,9,10)
InChIKeyMJEJZFTYOFWUJZ-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.77
Rot. Bonds4

About 2-(1-cyanopropylsulfanyl)-N-methylacetamide

2-(1-cyanopropylsulfanyl)-N-methylacetamide (PubChem CID 130489917) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-(1-cyanopropylsulfanyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(1-cyanopropylsulfanyl)-N-methylacetamide
PubChem CID130489917
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name2-(1-cyanopropylsulfanyl)-N-methylacetamide
SMILESCCC(C#N)SCC(=O)NC
InChIInChI=1S/C7H12N2OS/c1-3-6(4-8)11-5-7(10)9-2/h6H,3,5H2,1-2H3,(H,9,10)
InChIKeyMJEJZFTYOFWUJZ-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

2-(3-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
CID 103705550
(2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid
CID 107773329
2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
CID 65418587
1-cyanopropyl N,N'-dimethylcarbamimidothioate
CID 130839885
3-(1-cyanoethylsulfanyl)-N-methylpropanamide
CID 131227678
S-[2-(methylamino)-2-oxoethyl] propanethioate
CID 11708108
2-[4-(1-cyanopropyl)piperazin-1-yl]-N-methylacetamide
CID 63339132
dimethoxy-[2-(methylamino)-2-oxoethyl]sulfanyl-sulfanylphosphanium
CID 4712751
S-[2-(methylamino)-2-oxoethyl] hexanethioate
CID 11557503
2-(azetidin-3-ylmethylsulfanyl)butanenitrile
CID 66290755
N-methylpropanamide;propane
CID 91316585
N-(1-cyanopropyl)-3,3,3-trifluoropropanamide
CID 61118868

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanopropylsulfanyl)-N-methylacetamide?
The IUPAC name of 2-(1-cyanopropylsulfanyl)-N-methylacetamide (CID 130489917) is 2-(1-cyanopropylsulfanyl)-N-methylacetamide.
What is the SMILES notation for 2-(1-cyanopropylsulfanyl)-N-methylacetamide?
The canonical SMILES for 2-(1-cyanopropylsulfanyl)-N-methylacetamide is CCC(C#N)SCC(=O)NC.
What is the InChIKey of 2-(1-cyanopropylsulfanyl)-N-methylacetamide?
The InChIKey is MJEJZFTYOFWUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-3-6(4-8)11-5-7(10)9-2/h6H,3,5H2,1-2H3,(H,9,10).
What are the key properties of 2-(1-cyanopropylsulfanyl)-N-methylacetamide?
2-(1-cyanopropylsulfanyl)-N-methylacetamide 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 2-(1-cyanopropylsulfanyl)-N-methylacetamide is sourced from PubChem (CID 130489917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).