6-butyl-2-methylsulfanyl-1,3-diazinan-4-one

C9H18N2OS — CID 74561454

IUPAC6-butyl-2-methylsulfanyl-1,3-diazinan-4-one
SMILESCCCCC1CC(=O)NC(SC)N1
InChIInChI=1S/C9H18N2OS/c1-3-4-5-7-6-8(12)11-9(10-7)13-2/h7,9-10H,3-6H2,1-2H3,(H,11,12)
InChIKeyKUAWSWBLBNXLPS-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.30
Rot. Bonds4

About 6-butyl-2-methylsulfanyl-1,3-diazinan-4-one

6-butyl-2-methylsulfanyl-1,3-diazinan-4-one (PubChem CID 74561454) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 6-butyl-2-methylsulfanyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-butyl-2-methylsulfanyl-1,3-diazinan-4-one
PubChem CID74561454
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name6-butyl-2-methylsulfanyl-1,3-diazinan-4-one
SMILESCCCCC1CC(=O)NC(SC)N1
InChIInChI=1S/C9H18N2OS/c1-3-4-5-7-6-8(12)11-9(10-7)13-2/h7,9-10H,3-6H2,1-2H3,(H,11,12)
InChIKeyKUAWSWBLBNXLPS-UHFFFAOYSA-N
XLogP1.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(4R)-4-(methylsulfanylmethyl)azetidin-2-one
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4-butyl-1-deuterioimidazolidin-2-one
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(4S,5S,6S)-6-butyl-4,5-dimethylpiperidin-2-one
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6-hydroxy-2-propylsulfanyl-1,3-diazinan-4-one
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(2S)-6-methyl-2-nonyl-2,3-dihydro-1H-pyridin-4-one
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Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-methylsulfanyl-1,3-diazinan-4-one?
The IUPAC name of 6-butyl-2-methylsulfanyl-1,3-diazinan-4-one (CID 74561454) is 6-butyl-2-methylsulfanyl-1,3-diazinan-4-one.
What is the SMILES notation for 6-butyl-2-methylsulfanyl-1,3-diazinan-4-one?
The canonical SMILES for 6-butyl-2-methylsulfanyl-1,3-diazinan-4-one is CCCCC1CC(=O)NC(SC)N1.
What is the InChIKey of 6-butyl-2-methylsulfanyl-1,3-diazinan-4-one?
The InChIKey is KUAWSWBLBNXLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-3-4-5-7-6-8(12)11-9(10-7)13-2/h7,9-10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 6-butyl-2-methylsulfanyl-1,3-diazinan-4-one?
6-butyl-2-methylsulfanyl-1,3-diazinan-4-one has a molecular weight of 202.32 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-methylsulfanyl-1,3-diazinan-4-one is sourced from PubChem (CID 74561454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).