1-imino-1λ4,2-benzothiazepine

C9H8N2S — CID 139931604

IUPAC1-imino-1λ4,2-benzothiazepine
SMILES[H]/N=S1\N=CC=Cc2ccccc21
InChIInChI=1S/C9H8N2S/c10-12-9-6-2-1-4-8(9)5-3-7-11-12/h1-7,10H
InChIKeyNJOCMWZSLCZJHH-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.44
Rot. Bonds

About 1-imino-1λ4,2-benzothiazepine

1-imino-1λ4,2-benzothiazepine (PubChem CID 139931604) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 1-imino-1λ4,2-benzothiazepine.

Molecular Properties

Compound Name1-imino-1λ4,2-benzothiazepine
PubChem CID139931604
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name1-imino-1λ4,2-benzothiazepine
SMILES[H]/N=S1\N=CC=Cc2ccccc21
InChIInChI=1S/C9H8N2S/c10-12-9-6-2-1-4-8(9)5-3-7-11-12/h1-7,10H
InChIKeyNJOCMWZSLCZJHH-UHFFFAOYSA-N
XLogP2.44
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-imino-1λ4,2-benzothiazepine?
The IUPAC name of 1-imino-1λ4,2-benzothiazepine (CID 139931604) is 1-imino-1λ4,2-benzothiazepine.
What is the SMILES notation for 1-imino-1λ4,2-benzothiazepine?
The canonical SMILES for 1-imino-1λ4,2-benzothiazepine is [H]/N=S1\N=CC=Cc2ccccc21.
What is the InChIKey of 1-imino-1λ4,2-benzothiazepine?
The InChIKey is NJOCMWZSLCZJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c10-12-9-6-2-1-4-8(9)5-3-7-11-12/h1-7,10H.
What are the key properties of 1-imino-1λ4,2-benzothiazepine?
1-imino-1λ4,2-benzothiazepine has a molecular weight of 176.24 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-1λ4,2-benzothiazepine is sourced from PubChem (CID 139931604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).