1-methyl-3-(1-sulfanylbutyl)-1,3-diazinan-2-one

C9H18N2OS — CID 89090002

IUPAC1-methyl-3-(1-sulfanylbutyl)-1,3-diazinan-2-one
SMILESCCCC(S)N1CCCN(C)C1=O
InChIInChI=1S/C9H18N2OS/c1-3-5-8(13)11-7-4-6-10(2)9(11)12/h8,13H,3-7H2,1-2H3
InChIKeyOBZXVFOFNPTGCP-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.80
Rot. Bonds3

About 1-methyl-3-(1-sulfanylbutyl)-1,3-diazinan-2-one

1-methyl-3-(1-sulfanylbutyl)-1,3-diazinan-2-one (PubChem CID 89090002) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-methyl-3-(1-sulfanylbutyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-methyl-3-(1-sulfanylbutyl)-1,3-diazinan-2-one
PubChem CID89090002
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name1-methyl-3-(1-sulfanylbutyl)-1,3-diazinan-2-one
SMILESCCCC(S)N1CCCN(C)C1=O
InChIInChI=1S/C9H18N2OS/c1-3-5-8(13)11-7-4-6-10(2)9(11)12/h8,13H,3-7H2,1-2H3
InChIKeyOBZXVFOFNPTGCP-UHFFFAOYSA-N
XLogP1.80
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1-sulfanylbutyl)-1,3-diazinan-2-one?
The IUPAC name of 1-methyl-3-(1-sulfanylbutyl)-1,3-diazinan-2-one (CID 89090002) is 1-methyl-3-(1-sulfanylbutyl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-methyl-3-(1-sulfanylbutyl)-1,3-diazinan-2-one?
The canonical SMILES for 1-methyl-3-(1-sulfanylbutyl)-1,3-diazinan-2-one is CCCC(S)N1CCCN(C)C1=O.
What is the InChIKey of 1-methyl-3-(1-sulfanylbutyl)-1,3-diazinan-2-one?
The InChIKey is OBZXVFOFNPTGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-3-5-8(13)11-7-4-6-10(2)9(11)12/h8,13H,3-7H2,1-2H3.
What are the key properties of 1-methyl-3-(1-sulfanylbutyl)-1,3-diazinan-2-one?
1-methyl-3-(1-sulfanylbutyl)-1,3-diazinan-2-one has a molecular weight of 202.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1-sulfanylbutyl)-1,3-diazinan-2-one is sourced from PubChem (CID 89090002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).