1,3,5a,9a-tetrahydro-1,5-benzodiazepine-2-thione

C9H10N2S — CID 91376236

IUPAC1,3,5a,9a-tetrahydro-1,5-benzodiazepine-2-thione
SMILESS=C1CC=NC2C=CC=CC2N1
InChIInChI=1S/C9H10N2S/c12-9-5-6-10-7-3-1-2-4-8(7)11-9/h1-4,6-8H,5H2,(H,11,12)
InChIKeySJFRRZRZKSQGFJ-UHFFFAOYSA-N
MW178.26 g/mol
LogP1.24
Rot. Bonds

About 1,3,5a,9a-tetrahydro-1,5-benzodiazepine-2-thione

1,3,5a,9a-tetrahydro-1,5-benzodiazepine-2-thione (PubChem CID 91376236) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 1,3,5a,9a-tetrahydro-1,5-benzodiazepine-2-thione.

Molecular Properties

Compound Name1,3,5a,9a-tetrahydro-1,5-benzodiazepine-2-thione
PubChem CID91376236
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name1,3,5a,9a-tetrahydro-1,5-benzodiazepine-2-thione
SMILESS=C1CC=NC2C=CC=CC2N1
InChIInChI=1S/C9H10N2S/c12-9-5-6-10-7-3-1-2-4-8(7)11-9/h1-4,6-8H,5H2,(H,11,12)
InChIKeySJFRRZRZKSQGFJ-UHFFFAOYSA-N
XLogP1.24
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine
CID 90804015
2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine
CID 90980838
N-(2,3-dihydropyridin-3-yl)ethanethioamide
CID 122448250

Frequently Asked Questions

What is the IUPAC name of 1,3,5a,9a-tetrahydro-1,5-benzodiazepine-2-thione?
The IUPAC name of 1,3,5a,9a-tetrahydro-1,5-benzodiazepine-2-thione (CID 91376236) is 1,3,5a,9a-tetrahydro-1,5-benzodiazepine-2-thione.
What is the SMILES notation for 1,3,5a,9a-tetrahydro-1,5-benzodiazepine-2-thione?
The canonical SMILES for 1,3,5a,9a-tetrahydro-1,5-benzodiazepine-2-thione is S=C1CC=NC2C=CC=CC2N1.
What is the InChIKey of 1,3,5a,9a-tetrahydro-1,5-benzodiazepine-2-thione?
The InChIKey is SJFRRZRZKSQGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c12-9-5-6-10-7-3-1-2-4-8(7)11-9/h1-4,6-8H,5H2,(H,11,12).
What are the key properties of 1,3,5a,9a-tetrahydro-1,5-benzodiazepine-2-thione?
1,3,5a,9a-tetrahydro-1,5-benzodiazepine-2-thione has a molecular weight of 178.26 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5a,9a-tetrahydro-1,5-benzodiazepine-2-thione is sourced from PubChem (CID 91376236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).