2-(2-aminoethylsulfanyl)-N-butylpropanamide

C9H20N2OS — CID 43117401

IUPAC2-(2-aminoethylsulfanyl)-N-butylpropanamide
SMILESCCCCNC(=O)C(C)SCCN
InChIInChI=1S/C9H20N2OS/c1-3-4-6-11-9(12)8(2)13-7-5-10/h8H,3-7,10H2,1-2H3,(H,11,12)
InChIKeyFFEAWWXIXJVEFC-UHFFFAOYSA-N
MW204.34 g/mol
LogP0.98
Rot. Bonds7

About 2-(2-aminoethylsulfanyl)-N-butylpropanamide

2-(2-aminoethylsulfanyl)-N-butylpropanamide (PubChem CID 43117401) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-N-butylpropanamide.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-N-butylpropanamide
PubChem CID43117401
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name2-(2-aminoethylsulfanyl)-N-butylpropanamide
SMILESCCCCNC(=O)C(C)SCCN
InChIInChI=1S/C9H20N2OS/c1-3-4-6-11-9(12)8(2)13-7-5-10/h8H,3-7,10H2,1-2H3,(H,11,12)
InChIKeyFFEAWWXIXJVEFC-UHFFFAOYSA-N
XLogP0.98
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 50.98
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-(2-aminoethylsulfanyl)-N-ethylpropanamide
CID 43117398
N-(3-aminobutyl)-2-butylsulfanylpropanamide;hydrochloride
CID 119496430
(2S)-2-amino-N-butylpropan(15N)amide
CID 158456310
(2S)-2-amino-N-butyl(113C)propanamide
CID 157365112
[1-(butylamino)-1-oxopropan-2-yl] ethanedithioate
CID 20760689
(2S)-2-amino-N-butyl-3-methylbutan(15N)amide
CID 158456312
2-[4-aminobutan-2-yl(methyl)amino]-N-butylpropanamide
CID 63225439
methyl 2-(2-butylsulfanylpropanoylamino)acetate
CID 134037889
2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 105353072
N-butyl-2-silylpropanamide
CID 123860399
2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120654893
5-amino-2-methyl-N-pentylpentanamide
CID 104683456

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-N-butylpropanamide?
The IUPAC name of 2-(2-aminoethylsulfanyl)-N-butylpropanamide (CID 43117401) is 2-(2-aminoethylsulfanyl)-N-butylpropanamide.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-N-butylpropanamide?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-N-butylpropanamide is CCCCNC(=O)C(C)SCCN.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-N-butylpropanamide?
The InChIKey is FFEAWWXIXJVEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-3-4-6-11-9(12)8(2)13-7-5-10/h8H,3-7,10H2,1-2H3,(H,11,12).
What are the key properties of 2-(2-aminoethylsulfanyl)-N-butylpropanamide?
2-(2-aminoethylsulfanyl)-N-butylpropanamide has a molecular weight of 204.34 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-N-butylpropanamide is sourced from PubChem (CID 43117401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).