1,4-benzodiazepine-2-thione

C9H6N2S — CID 18930017

IUPAC1,4-benzodiazepine-2-thione
SMILESS=c1cncc2ccccc2n1
InChIInChI=1S/C9H6N2S/c12-9-6-10-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKeyUFRGXRPHKUXLIU-UHFFFAOYSA-N
MW174.23 g/mol
LogP2.36
Rot. Bonds

About 1,4-benzodiazepine-2-thione

1,4-benzodiazepine-2-thione (PubChem CID 18930017) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name1,4-benzodiazepine-2-thione
PubChem CID18930017
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name1,4-benzodiazepine-2-thione
SMILESS=c1cncc2ccccc2n1
InChIInChI=1S/C9H6N2S/c12-9-6-10-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKeyUFRGXRPHKUXLIU-UHFFFAOYSA-N
XLogP2.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,4-benzodiazepine-2-thione?
The IUPAC name of 1,4-benzodiazepine-2-thione (CID 18930017) is 1,4-benzodiazepine-2-thione.
What is the SMILES notation for 1,4-benzodiazepine-2-thione?
The canonical SMILES for 1,4-benzodiazepine-2-thione is S=c1cncc2ccccc2n1.
What is the InChIKey of 1,4-benzodiazepine-2-thione?
The InChIKey is UFRGXRPHKUXLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c12-9-6-10-5-7-3-1-2-4-8(7)11-9/h1-6H.
What are the key properties of 1,4-benzodiazepine-2-thione?
1,4-benzodiazepine-2-thione has a molecular weight of 174.23 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-benzodiazepine-2-thione is sourced from PubChem (CID 18930017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).