1H-diazepine-7-carbothialdehyde

C6H6N2S — CID 22134883

IUPAC1H-diazepine-7-carbothialdehyde
SMILESS=CC1=CC=CC=NN1
InChIInChI=1S/C6H6N2S/c9-5-6-3-1-2-4-7-8-6/h1-5,8H
InChIKeyQOIZVMPXQCUXGX-UHFFFAOYSA-N
MW138.19 g/mol
LogP1.02
Rot. Bonds1

About 1H-diazepine-7-carbothialdehyde

1H-diazepine-7-carbothialdehyde (PubChem CID 22134883) has the molecular formula C6H6N2S and a molecular weight of 138.19 g/mol. Its IUPAC name is 1H-diazepine-7-carbothialdehyde.

Molecular Properties

Compound Name1H-diazepine-7-carbothialdehyde
PubChem CID22134883
Molecular FormulaC6H6N2S
Molecular Weight138.19 g/mol
Exact Mass138.03
IUPAC Name1H-diazepine-7-carbothialdehyde
SMILESS=CC1=CC=CC=NN1
InChIInChI=1S/C6H6N2S/c9-5-6-3-1-2-4-7-8-6/h1-5,8H
InChIKeyQOIZVMPXQCUXGX-UHFFFAOYSA-N
XLogP1.02
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-diazepine-7-carbothialdehyde?
The IUPAC name of 1H-diazepine-7-carbothialdehyde (CID 22134883) is 1H-diazepine-7-carbothialdehyde.
What is the SMILES notation for 1H-diazepine-7-carbothialdehyde?
The canonical SMILES for 1H-diazepine-7-carbothialdehyde is S=CC1=CC=CC=NN1.
What is the InChIKey of 1H-diazepine-7-carbothialdehyde?
The InChIKey is QOIZVMPXQCUXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2S/c9-5-6-3-1-2-4-7-8-6/h1-5,8H.
What are the key properties of 1H-diazepine-7-carbothialdehyde?
1H-diazepine-7-carbothialdehyde has a molecular weight of 138.19 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-diazepine-7-carbothialdehyde is sourced from PubChem (CID 22134883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).