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

C13H26N2OS — CID 66234587

IUPAC2-(3-aminobutylsulfanyl)-N-(2-methylcyclohexyl)acetamide
SMILESCC(N)CCSCC(=O)NC1CCCCC1C
InChIInChI=1S/C13H26N2OS/c1-10-5-3-4-6-12(10)15-13(16)9-17-8-7-11(2)14/h10-12H,3-9,14H2,1-2H3,(H,15,16)
InChIKeyTWSANLLEVCVAFM-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.15
Rot. Bonds6

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

2-(3-aminobutylsulfanyl)-N-(2-methylcyclohexyl)acetamide (PubChem CID 66234587) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 2-(3-aminobutylsulfanyl)-N-(2-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-(3-aminobutylsulfanyl)-N-(2-methylcyclohexyl)acetamide
PubChem CID66234587
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name2-(3-aminobutylsulfanyl)-N-(2-methylcyclohexyl)acetamide
SMILESCC(N)CCSCC(=O)NC1CCCCC1C
InChIInChI=1S/C13H26N2OS/c1-10-5-3-4-6-12(10)15-13(16)9-17-8-7-11(2)14/h10-12H,3-9,14H2,1-2H3,(H,15,16)
InChIKeyTWSANLLEVCVAFM-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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-(2-aminobutylsulfanyl)-N-(2-methylcyclohexyl)acetamide
CID 66230553
3-(2-amino-2-oxoethyl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 30827845
2-(3-aminobutylsulfanyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 66233717
1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide
CID 139666026
2-(2-aminophenyl)sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 43249246
3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93302403
4-amino-N-[(1S,2S)-2-hydroxycyclohexyl]pentanamide
CID 107221714
N-[(1S,2R)-2-methylcyclohexyl]-N'-[(1S,2S)-2-methylcyclohexyl]hexanediamide
CID 124778988
2-(4-aminopentanoylamino)cyclopentane-1-carboxylic acid
CID 64812288
(2S)-2-amino-N-[(1R,2S)-2-methylcyclohexyl]pentanamide
CID 93255478
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9403960

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobutylsulfanyl)-N-(2-methylcyclohexyl)acetamide?
The IUPAC name of 2-(3-aminobutylsulfanyl)-N-(2-methylcyclohexyl)acetamide (CID 66234587) is 2-(3-aminobutylsulfanyl)-N-(2-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-(3-aminobutylsulfanyl)-N-(2-methylcyclohexyl)acetamide?
The canonical SMILES for 2-(3-aminobutylsulfanyl)-N-(2-methylcyclohexyl)acetamide is CC(N)CCSCC(=O)NC1CCCCC1C.
What is the InChIKey of 2-(3-aminobutylsulfanyl)-N-(2-methylcyclohexyl)acetamide?
The InChIKey is TWSANLLEVCVAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-10-5-3-4-6-12(10)15-13(16)9-17-8-7-11(2)14/h10-12H,3-9,14H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-aminobutylsulfanyl)-N-(2-methylcyclohexyl)acetamide?
2-(3-aminobutylsulfanyl)-N-(2-methylcyclohexyl)acetamide has a molecular weight of 258.43 g/mol, XLogP of 2.15, 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-(2-methylcyclohexyl)acetamide is sourced from PubChem (CID 66234587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).