2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide

C13H23N3OS — CID 66232359

IUPAC2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide
SMILESCC(N)CCSCC(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C13H23N3OS/c1-11(15)5-8-18-9-12(17)16-13(10-14)6-3-2-4-7-13/h11H,2-9,15H2,1H3,(H,16,17)
InChIKeyDKQJGOFIARRVHS-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.80
Rot. Bonds6

About 2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide

2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide (PubChem CID 66232359) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide.

Molecular Properties

Compound Name2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide
PubChem CID66232359
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide
SMILESCC(N)CCSCC(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C13H23N3OS/c1-11(15)5-8-18-9-12(17)16-13(10-14)6-3-2-4-7-13/h11H,2-9,15H2,1H3,(H,16,17)
InChIKeyDKQJGOFIARRVHS-UHFFFAOYSA-N
XLogP1.80
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide?
The IUPAC name of 2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide (CID 66232359) is 2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide.
What is the SMILES notation for 2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide?
The canonical SMILES for 2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide is CC(N)CCSCC(=O)NC1(C#N)CCCCC1.
What is the InChIKey of 2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide?
The InChIKey is DKQJGOFIARRVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-11(15)5-8-18-9-12(17)16-13(10-14)6-3-2-4-7-13/h11H,2-9,15H2,1H3,(H,16,17).
What are the key properties of 2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide?
2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide has a molecular weight of 269.41 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide is sourced from PubChem (CID 66232359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).