[1-(butylamino)-1-oxopropan-2-yl] ethanedithioate

C9H17NOS2 — CID 20760689

IUPAC[1-(butylamino)-1-oxopropan-2-yl] ethanedithioate
SMILESCCCCNC(=O)C(C)SC(C)=S
InChIInChI=1S/C9H17NOS2/c1-4-5-6-10-9(11)7(2)13-8(3)12/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyNLCWDRPJTPJOJG-UHFFFAOYSA-N
MW219.37 g/mol
LogP2.37
Rot. Bonds5

About [1-(butylamino)-1-oxopropan-2-yl] ethanedithioate

[1-(butylamino)-1-oxopropan-2-yl] ethanedithioate (PubChem CID 20760689) has the molecular formula C9H17NOS2 and a molecular weight of 219.37 g/mol. Its IUPAC name is [1-(butylamino)-1-oxopropan-2-yl] ethanedithioate.

Molecular Properties

Compound Name[1-(butylamino)-1-oxopropan-2-yl] ethanedithioate
PubChem CID20760689
Molecular FormulaC9H17NOS2
Molecular Weight219.37 g/mol
Exact Mass219.08
IUPAC Name[1-(butylamino)-1-oxopropan-2-yl] ethanedithioate
SMILESCCCCNC(=O)C(C)SC(C)=S
InChIInChI=1S/C9H17NOS2/c1-4-5-6-10-9(11)7(2)13-8(3)12/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyNLCWDRPJTPJOJG-UHFFFAOYSA-N
XLogP2.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethylsulfanyl)-N-butylpropanamide
CID 43117401
2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide
CID 116509936
N-tert-butyl-2-(butylcarbamothioylamino)propanamide
CID 116509924
2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 105353072
(2S)-2-amino-N-butyl(113C)propanamide
CID 157365112
N-butyl-2-silylpropanamide
CID 123860399
(2S)-2-amino-N-butylpropan(15N)amide
CID 158456310
N-butyl-2-(2-hydroxyphenyl)sulfanylpropanamide
CID 62026306
N-butyl-2-methyl-3-methylsulfanylbutanamide
CID 134513305
N,N'-dibutyl-2-fluoropropanediamide
CID 141391063
(2S)-2-amino-N-butyl-3-methylbutan(15N)amide
CID 158456312
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096

Frequently Asked Questions

What is the IUPAC name of [1-(butylamino)-1-oxopropan-2-yl] ethanedithioate?
The IUPAC name of [1-(butylamino)-1-oxopropan-2-yl] ethanedithioate (CID 20760689) is [1-(butylamino)-1-oxopropan-2-yl] ethanedithioate.
What is the SMILES notation for [1-(butylamino)-1-oxopropan-2-yl] ethanedithioate?
The canonical SMILES for [1-(butylamino)-1-oxopropan-2-yl] ethanedithioate is CCCCNC(=O)C(C)SC(C)=S.
What is the InChIKey of [1-(butylamino)-1-oxopropan-2-yl] ethanedithioate?
The InChIKey is NLCWDRPJTPJOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS2/c1-4-5-6-10-9(11)7(2)13-8(3)12/h7H,4-6H2,1-3H3,(H,10,11).
What are the key properties of [1-(butylamino)-1-oxopropan-2-yl] ethanedithioate?
[1-(butylamino)-1-oxopropan-2-yl] ethanedithioate has a molecular weight of 219.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(butylamino)-1-oxopropan-2-yl] ethanedithioate is sourced from PubChem (CID 20760689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).