1,3-diazetidine-2-thione

C2H4N2S — CID 15352372

IUPAC1,3-diazetidine-2-thione
SMILESS=C1NCN1
InChIInChI=1S/C2H4N2S/c5-2-3-1-4-2/h1H2,(H2,3,4,5)
InChIKeyUKDCXNKFMAPLQC-UHFFFAOYSA-N
MW88.14 g/mol
LogP-0.58
Rot. Bonds

About 1,3-diazetidine-2-thione

1,3-diazetidine-2-thione (PubChem CID 15352372) has the molecular formula C2H4N2S and a molecular weight of 88.14 g/mol. Its IUPAC name is 1,3-diazetidine-2-thione.

Molecular Properties

Compound Name1,3-diazetidine-2-thione
PubChem CID15352372
Molecular FormulaC2H4N2S
Molecular Weight88.14 g/mol
Exact Mass88.01
IUPAC Name1,3-diazetidine-2-thione
SMILESS=C1NCN1
InChIInChI=1S/C2H4N2S/c5-2-3-1-4-2/h1H2,(H2,3,4,5)
InChIKeyUKDCXNKFMAPLQC-UHFFFAOYSA-N
XLogP-0.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.14
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-diazetidine-2-thione?
The IUPAC name of 1,3-diazetidine-2-thione (CID 15352372) is 1,3-diazetidine-2-thione.
What is the SMILES notation for 1,3-diazetidine-2-thione?
The canonical SMILES for 1,3-diazetidine-2-thione is S=C1NCN1.
What is the InChIKey of 1,3-diazetidine-2-thione?
The InChIKey is UKDCXNKFMAPLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4N2S/c5-2-3-1-4-2/h1H2,(H2,3,4,5).
What are the key properties of 1,3-diazetidine-2-thione?
1,3-diazetidine-2-thione has a molecular weight of 88.14 g/mol, XLogP of -0.58, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazetidine-2-thione is sourced from PubChem (CID 15352372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).