2-(3-aminobutylsulfanyl)-N-(2-cyanoethyl)acetamide

C9H17N3OS — CID 66234869

IUPAC2-(3-aminobutylsulfanyl)-N-(2-cyanoethyl)acetamide
SMILESCC(N)CCSCC(=O)NCCC#N
InChIInChI=1S/C9H17N3OS/c1-8(11)3-6-14-7-9(13)12-5-2-4-10/h8H,2-3,5-7,11H2,1H3,(H,12,13)
InChIKeyGYNRZURZARBABG-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.49
Rot. Bonds7

About 2-(3-aminobutylsulfanyl)-N-(2-cyanoethyl)acetamide

2-(3-aminobutylsulfanyl)-N-(2-cyanoethyl)acetamide (PubChem CID 66234869) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 2-(3-aminobutylsulfanyl)-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(3-aminobutylsulfanyl)-N-(2-cyanoethyl)acetamide
PubChem CID66234869
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name2-(3-aminobutylsulfanyl)-N-(2-cyanoethyl)acetamide
SMILESCC(N)CCSCC(=O)NCCC#N
InChIInChI=1S/C9H17N3OS/c1-8(11)3-6-14-7-9(13)12-5-2-4-10/h8H,2-3,5-7,11H2,1H3,(H,12,13)
InChIKeyGYNRZURZARBABG-UHFFFAOYSA-N
XLogP0.49
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminopropylsulfanyl)-N-(2-cyanoethyl)acetamide
CID 66219221
N-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66105822
2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide
CID 66232827
2-(3-aminobutylsulfanyl)-N-(3-methylbutan-2-yl)acetamide
CID 66234177
2-(2-cyanoethylsulfanyl)-N-(2-methoxyethyl)acetamide
CID 82181436
2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 66233283
2-(2-aminopropylsulfonyl)-N-(2-cyanoethyl)acetamide
CID 81190030
2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353419
2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide
CID 66232359
2-(3-aminobutylsulfanyl)-N-cyclopropylacetamide
CID 66234862
2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide
CID 66233957
2-(2-aminopropylsulfanyl)-N-(3-methylbutyl)acetamide
CID 66219969

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobutylsulfanyl)-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-(3-aminobutylsulfanyl)-N-(2-cyanoethyl)acetamide (CID 66234869) is 2-(3-aminobutylsulfanyl)-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(3-aminobutylsulfanyl)-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(3-aminobutylsulfanyl)-N-(2-cyanoethyl)acetamide is CC(N)CCSCC(=O)NCCC#N.
What is the InChIKey of 2-(3-aminobutylsulfanyl)-N-(2-cyanoethyl)acetamide?
The InChIKey is GYNRZURZARBABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-8(11)3-6-14-7-9(13)12-5-2-4-10/h8H,2-3,5-7,11H2,1H3,(H,12,13).
What are the key properties of 2-(3-aminobutylsulfanyl)-N-(2-cyanoethyl)acetamide?
2-(3-aminobutylsulfanyl)-N-(2-cyanoethyl)acetamide has a molecular weight of 215.32 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobutylsulfanyl)-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 66234869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).