2-(11-ethanimidoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)ethanethiol

C18H20N2S — CID 123381341

IUPAC2-(11-ethanimidoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)ethanethiol
SMILES[H]/N=C(\C)N1c2ccccc2CC(CCS)c2ccccc21
InChIInChI=1S/C18H20N2S/c1-13(19)20-17-8-4-2-6-15(17)12-14(10-11-21)16-7-3-5-9-18(16)20/h2-9,14,19,21H,10-12H2,1H3/b19-13+
InChIKeyVMEATOFRSLIXEX-CPNJWEJPSA-N
MW296.44 g/mol
LogP4.78
Rot. Bonds2

About 2-(11-ethanimidoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)ethanethiol

2-(11-ethanimidoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)ethanethiol (PubChem CID 123381341) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-(11-ethanimidoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)ethanethiol.

Molecular Properties

Compound Name2-(11-ethanimidoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)ethanethiol
PubChem CID123381341
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name2-(11-ethanimidoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)ethanethiol
SMILES[H]/N=C(\C)N1c2ccccc2CC(CCS)c2ccccc21
InChIInChI=1S/C18H20N2S/c1-13(19)20-17-8-4-2-6-15(17)12-14(10-11-21)16-7-3-5-9-18(16)20/h2-9,14,19,21H,10-12H2,1H3/b19-13+
InChIKeyVMEATOFRSLIXEX-CPNJWEJPSA-N
XLogP4.78
TPSA27.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(11-ethanimidoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)ethanethiol?
The IUPAC name of 2-(11-ethanimidoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)ethanethiol (CID 123381341) is 2-(11-ethanimidoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)ethanethiol.
What is the SMILES notation for 2-(11-ethanimidoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)ethanethiol?
The canonical SMILES for 2-(11-ethanimidoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)ethanethiol is [H]/N=C(\C)N1c2ccccc2CC(CCS)c2ccccc21.
What is the InChIKey of 2-(11-ethanimidoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)ethanethiol?
The InChIKey is VMEATOFRSLIXEX-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H20N2S/c1-13(19)20-17-8-4-2-6-15(17)12-14(10-11-21)16-7-3-5-9-18(16)20/h2-9,14,19,21H,10-12H2,1H3/b19-13+.
What are the key properties of 2-(11-ethanimidoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)ethanethiol?
2-(11-ethanimidoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)ethanethiol has a molecular weight of 296.44 g/mol, XLogP of 4.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-ethanimidoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)ethanethiol is sourced from PubChem (CID 123381341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).