2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide

C13H26N2OS — CID 66232120

IUPAC2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide
SMILESCC(N)CCSCC(=O)NC1CCCCCC1
InChIInChI=1S/C13H26N2OS/c1-11(14)8-9-17-10-13(16)15-12-6-4-2-3-5-7-12/h11-12H,2-10,14H2,1H3,(H,15,16)
InChIKeyJRUXNAHGECBIQP-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.30
Rot. Bonds6

About 2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide

2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide (PubChem CID 66232120) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide
PubChem CID66232120
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide
SMILESCC(N)CCSCC(=O)NC1CCCCCC1
InChIInChI=1S/C13H26N2OS/c1-11(14)8-9-17-10-13(16)15-12-6-4-2-3-5-7-12/h11-12H,2-10,14H2,1H3,(H,15,16)
InChIKeyJRUXNAHGECBIQP-UHFFFAOYSA-N
XLogP2.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminobutylsulfanyl)-N-cyclopropylacetamide
CID 66234862
2-(3-aminobutylsulfanyl)-N-(2-methylcyclohexyl)acetamide
CID 66234587
2-(3-aminobutylsulfanyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 66233717
ethyl 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylacetate
CID 78760581
2-(3-methylbutylsulfanyl)-N-piperidin-4-ylacetamide
CID 119389143
N-cyclohexyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66105990
N-cycloheptyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66105597
2-amino-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43176432
2-(2-amino-2-methylpropyl)sulfanyl-N-cyclohexylacetamide
CID 66223801
2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930347
1-(3-aminobutyl)-3-cyclohexylurea
CID 63253951
2-(2-amino-2-methylpropyl)sulfanyl-N-cyclopentylacetamide
CID 66221452

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide?
The IUPAC name of 2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide (CID 66232120) is 2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide.
What is the SMILES notation for 2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide?
The canonical SMILES for 2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide is CC(N)CCSCC(=O)NC1CCCCCC1.
What is the InChIKey of 2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide?
The InChIKey is JRUXNAHGECBIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-11(14)8-9-17-10-13(16)15-12-6-4-2-3-5-7-12/h11-12H,2-10,14H2,1H3,(H,15,16).
What are the key properties of 2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide?
2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide has a molecular weight of 258.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide is sourced from PubChem (CID 66232120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).