N-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide

C12H22N2OS — CID 106428897

IUPACN-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide
SMILESC#CCSCCNCC(=O)NC(CC)CC
InChIInChI=1S/C12H22N2OS/c1-4-8-16-9-7-13-10-12(15)14-11(5-2)6-3/h1,11,13H,5-10H2,2-3H3,(H,14,15)
InChIKeyZWFYKKJSQILRLU-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.25
Rot. Bonds9

About N-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide

N-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide (PubChem CID 106428897) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is N-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide.

Molecular Properties

Compound NameN-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide
PubChem CID106428897
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC NameN-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide
SMILESC#CCSCCNCC(=O)NC(CC)CC
InChIInChI=1S/C12H22N2OS/c1-4-8-16-9-7-13-10-12(15)14-11(5-2)6-3/h1,11,13H,5-10H2,2-3H3,(H,14,15)
InChIKeyZWFYKKJSQILRLU-UHFFFAOYSA-N
XLogP1.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-N-(2-prop-2-ynylsulfanylethyl)acetamide
CID 106427755
N-(2-prop-2-ynylsulfanylethyl)pentan-3-amine
CID 103902575
2-(3-methylsulfanylpropylamino)-N-pentan-3-ylacetamide
CID 63964494
N-phenyl-2-(2-prop-2-ynylsulfanylethylamino)acetamide
CID 106428792
N-(3-chlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)acetamide
CID 106428862
2-(3-aminopropylamino)-N-pentan-3-ylacetamide
CID 62273335
2-(2-ethylsulfanylethylamino)-N-propan-2-ylacetamide
CID 104668411
2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide
CID 106427093
N-(oxan-4-yl)-2-(2-prop-2-ynylsulfanylethylamino)acetamide
CID 106428733
3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid
CID 106429922
3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
CID 106428536
2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
CID 106428755

Frequently Asked Questions

What is the IUPAC name of N-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide?
The IUPAC name of N-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide (CID 106428897) is N-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide.
What is the SMILES notation for N-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide?
The canonical SMILES for N-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide is C#CCSCCNCC(=O)NC(CC)CC.
What is the InChIKey of N-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide?
The InChIKey is ZWFYKKJSQILRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-4-8-16-9-7-13-10-12(15)14-11(5-2)6-3/h1,11,13H,5-10H2,2-3H3,(H,14,15).
What are the key properties of N-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide?
N-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide has a molecular weight of 242.39 g/mol, XLogP of 1.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide is sourced from PubChem (CID 106428897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).