3,1,5-benzothiadiazepine

C8H6N2S — CID 67899940

IUPAC3,1,5-benzothiadiazepine
SMILESC1=Nc2ccccc2N=CS1
InChIInChI=1S/C8H6N2S/c1-2-4-8-7(3-1)9-5-11-6-10-8/h1-6H
InChIKeyWQAVYNTYZRXINS-UHFFFAOYSA-N
MW162.22 g/mol
LogP2.75
Rot. Bonds

About 3,1,5-benzothiadiazepine

3,1,5-benzothiadiazepine (PubChem CID 67899940) has the molecular formula C8H6N2S and a molecular weight of 162.22 g/mol. Its IUPAC name is 3,1,5-benzothiadiazepine.

Molecular Properties

Compound Name3,1,5-benzothiadiazepine
PubChem CID67899940
Molecular FormulaC8H6N2S
Molecular Weight162.22 g/mol
Exact Mass162.03
IUPAC Name3,1,5-benzothiadiazepine
SMILESC1=Nc2ccccc2N=CS1
InChIInChI=1S/C8H6N2S/c1-2-4-8-7(3-1)9-5-11-6-10-8/h1-6H
InChIKeyWQAVYNTYZRXINS-UHFFFAOYSA-N
XLogP2.75
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.22
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,1,5-benzothiadiazepine?
The IUPAC name of 3,1,5-benzothiadiazepine (CID 67899940) is 3,1,5-benzothiadiazepine.
What is the SMILES notation for 3,1,5-benzothiadiazepine?
The canonical SMILES for 3,1,5-benzothiadiazepine is C1=Nc2ccccc2N=CS1.
What is the InChIKey of 3,1,5-benzothiadiazepine?
The InChIKey is WQAVYNTYZRXINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2S/c1-2-4-8-7(3-1)9-5-11-6-10-8/h1-6H.
What are the key properties of 3,1,5-benzothiadiazepine?
3,1,5-benzothiadiazepine has a molecular weight of 162.22 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,1,5-benzothiadiazepine is sourced from PubChem (CID 67899940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).