diazepine-4-thione

C5H4N2S — CID 19778625

IUPACdiazepine-4-thione
SMILESS=c1cccnnc1
InChIInChI=1S/C5H4N2S/c8-5-2-1-3-6-7-4-5/h1-4H
InChIKeyUBVMTJWXLHBXFL-UHFFFAOYSA-N
MW124.17 g/mol
LogP1.21
Rot. Bonds

About diazepine-4-thione

diazepine-4-thione (PubChem CID 19778625) has the molecular formula C5H4N2S and a molecular weight of 124.17 g/mol. Its IUPAC name is diazepine-4-thione.

Molecular Properties

Compound Namediazepine-4-thione
PubChem CID19778625
Molecular FormulaC5H4N2S
Molecular Weight124.17 g/mol
Exact Mass124.01
IUPAC Namediazepine-4-thione
SMILESS=c1cccnnc1
InChIInChI=1S/C5H4N2S/c8-5-2-1-3-6-7-4-5/h1-4H
InChIKeyUBVMTJWXLHBXFL-UHFFFAOYSA-N
XLogP1.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.17
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4H-1,2-Diazepine
CID 22386601
3,6-Dihydroazepine-2-thione
CID 57200057

Frequently Asked Questions

What is the IUPAC name of diazepine-4-thione?
The IUPAC name of diazepine-4-thione (CID 19778625) is diazepine-4-thione.
What is the SMILES notation for diazepine-4-thione?
The canonical SMILES for diazepine-4-thione is S=c1cccnnc1.
What is the InChIKey of diazepine-4-thione?
The InChIKey is UBVMTJWXLHBXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2S/c8-5-2-1-3-6-7-4-5/h1-4H.
What are the key properties of diazepine-4-thione?
diazepine-4-thione has a molecular weight of 124.17 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diazepine-4-thione is sourced from PubChem (CID 19778625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).