1,3-diazinane-4-thione

C4H8N2S — CID 3032421

IUPAC1,3-diazinane-4-thione
SMILESS=C1CCNCN1
InChIInChI=1S/C4H8N2S/c7-4-1-2-5-3-6-4/h5H,1-3H2,(H,6,7)
InChIKeyKJTMQSQMXJKYPU-UHFFFAOYSA-N
MW116.19 g/mol
LogP-0.15
Rot. Bonds

About 1,3-diazinane-4-thione

1,3-diazinane-4-thione (PubChem CID 3032421) has the molecular formula C4H8N2S and a molecular weight of 116.19 g/mol. Its IUPAC name is 1,3-diazinane-4-thione.

Molecular Properties

Compound Name1,3-diazinane-4-thione
PubChem CID3032421
Molecular FormulaC4H8N2S
Molecular Weight116.19 g/mol
Exact Mass116.04
IUPAC Name1,3-diazinane-4-thione
SMILESS=C1CCNCN1
InChIInChI=1S/C4H8N2S/c7-4-1-2-5-3-6-4/h5H,1-3H2,(H,6,7)
InChIKeyKJTMQSQMXJKYPU-UHFFFAOYSA-N
XLogP-0.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.19
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diazinane-4-thione?
The IUPAC name of 1,3-diazinane-4-thione (CID 3032421) is 1,3-diazinane-4-thione.
What is the SMILES notation for 1,3-diazinane-4-thione?
The canonical SMILES for 1,3-diazinane-4-thione is S=C1CCNCN1.
What is the InChIKey of 1,3-diazinane-4-thione?
The InChIKey is KJTMQSQMXJKYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2S/c7-4-1-2-5-3-6-4/h5H,1-3H2,(H,6,7).
What are the key properties of 1,3-diazinane-4-thione?
1,3-diazinane-4-thione has a molecular weight of 116.19 g/mol, XLogP of -0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazinane-4-thione is sourced from PubChem (CID 3032421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).