2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide

C11H21N3O2S — CID 75450083

IUPAC2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide
SMILESCCCCSC(C)C(=O)NN1CCCNC1=O
InChIInChI=1S/C11H21N3O2S/c1-3-4-8-17-9(2)10(15)13-14-7-5-6-12-11(14)16/h9H,3-8H2,1-2H3,(H,12,16)(H,13,15)
InChIKeyLZLHVOAXCMNZMK-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.35
Rot. Bonds6

About 2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide

2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide (PubChem CID 75450083) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide
PubChem CID75450083
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide
SMILESCCCCSC(C)C(=O)NN1CCCNC1=O
InChIInChI=1S/C11H21N3O2S/c1-3-4-8-17-9(2)10(15)13-14-7-5-6-12-11(14)16/h9H,3-8H2,1-2H3,(H,12,16)(H,13,15)
InChIKeyLZLHVOAXCMNZMK-UHFFFAOYSA-N
XLogP1.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.35
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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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide?
The IUPAC name of 2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide (CID 75450083) is 2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide.
What is the SMILES notation for 2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide?
The canonical SMILES for 2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide is CCCCSC(C)C(=O)NN1CCCNC1=O.
What is the InChIKey of 2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide?
The InChIKey is LZLHVOAXCMNZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-3-4-8-17-9(2)10(15)13-14-7-5-6-12-11(14)16/h9H,3-8H2,1-2H3,(H,12,16)(H,13,15).
What are the key properties of 2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide?
2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide has a molecular weight of 259.37 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide is sourced from PubChem (CID 75450083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).