1-(sulfanylmethyl)-1,3-diazinan-2-one

C5H10N2OS — CID 118952516

IUPAC1-(sulfanylmethyl)-1,3-diazinan-2-one
SMILESO=C1NCCCN1CS
InChIInChI=1S/C5H10N2OS/c8-5-6-2-1-3-7(5)4-9/h9H,1-4H2,(H,6,8)
InChIKeyZCGGOEQIFNRPQZ-UHFFFAOYSA-N
MW146.22 g/mol
LogP0.29
Rot. Bonds1

About 1-(sulfanylmethyl)-1,3-diazinan-2-one

1-(sulfanylmethyl)-1,3-diazinan-2-one (PubChem CID 118952516) has the molecular formula C5H10N2OS and a molecular weight of 146.22 g/mol. Its IUPAC name is 1-(sulfanylmethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(sulfanylmethyl)-1,3-diazinan-2-one
PubChem CID118952516
Molecular FormulaC5H10N2OS
Molecular Weight146.22 g/mol
Exact Mass146.05
IUPAC Name1-(sulfanylmethyl)-1,3-diazinan-2-one
SMILESO=C1NCCCN1CS
InChIInChI=1S/C5H10N2OS/c8-5-6-2-1-3-7(5)4-9/h9H,1-4H2,(H,6,8)
InChIKeyZCGGOEQIFNRPQZ-UHFFFAOYSA-N
XLogP0.29
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.22
LogP ≤ 50.29
H-Bond Donors ≤ 52
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-(sulfanylmethyl)-1,3-diazinan-2-one?
The IUPAC name of 1-(sulfanylmethyl)-1,3-diazinan-2-one (CID 118952516) is 1-(sulfanylmethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-(sulfanylmethyl)-1,3-diazinan-2-one?
The canonical SMILES for 1-(sulfanylmethyl)-1,3-diazinan-2-one is O=C1NCCCN1CS.
What is the InChIKey of 1-(sulfanylmethyl)-1,3-diazinan-2-one?
The InChIKey is ZCGGOEQIFNRPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2OS/c8-5-6-2-1-3-7(5)4-9/h9H,1-4H2,(H,6,8).
What are the key properties of 1-(sulfanylmethyl)-1,3-diazinan-2-one?
1-(sulfanylmethyl)-1,3-diazinan-2-one has a molecular weight of 146.22 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(sulfanylmethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 118952516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).