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

C11H21N3O2S — CID 97341983

IUPAC(2S)-2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide
SMILESCCCCS[C@@H](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)/t9-/m0/s1
InChIKeyLZLHVOAXCMNZMK-VIFPVBQESA-N
MW259.37 g/mol
LogP1.35
Rot. Bonds6

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

(2S)-2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide (PubChem CID 97341983) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is (2S)-2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide
PubChem CID97341983
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name(2S)-2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide
SMILESCCCCS[C@@H](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)/t9-/m0/s1
InChIKeyLZLHVOAXCMNZMK-VIFPVBQESA-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 (2S)-2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide?
The IUPAC name of (2S)-2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide (CID 97341983) is (2S)-2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide.
What is the SMILES notation for (2S)-2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide?
The canonical SMILES for (2S)-2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide is CCCCS[C@@H](C)C(=O)NN1CCCNC1=O.
What is the InChIKey of (2S)-2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide?
The InChIKey is LZLHVOAXCMNZMK-VIFPVBQESA-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)/t9-/m0/s1.
What are the key properties of (2S)-2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide?
(2S)-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 (2S)-2-butylsulfanyl-N-(2-oxo-1,3-diazinan-1-yl)propanamide is sourced from PubChem (CID 97341983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).