2-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylethanamine

C18H20N2S — CID 21483796

IUPAC2-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylethanamine
SMILESCN(C)CC/N=C1\c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H20N2S/c1-20(2)12-11-19-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18/h3-10H,11-13H2,1-2H3/b19-18+
InChIKeyOPLXRHDMCYJUQH-VHEBQXMUSA-N
MW296.44 g/mol
LogP3.69
Rot. Bonds3

About 2-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylethanamine

2-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylethanamine (PubChem CID 21483796) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylethanamine
PubChem CID21483796
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name2-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylethanamine
SMILESCN(C)CC/N=C1\c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H20N2S/c1-20(2)12-11-19-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18/h3-10H,11-13H2,1-2H3/b19-18+
InChIKeyOPLXRHDMCYJUQH-VHEBQXMUSA-N
XLogP3.69
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylethanamine?
The IUPAC name of 2-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylethanamine (CID 21483796) is 2-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylethanamine?
The canonical SMILES for 2-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylethanamine is CN(C)CC/N=C1\c2ccccc2CSc2ccccc21.
What is the InChIKey of 2-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylethanamine?
The InChIKey is OPLXRHDMCYJUQH-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H20N2S/c1-20(2)12-11-19-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18/h3-10H,11-13H2,1-2H3/b19-18+.
What are the key properties of 2-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylethanamine?
2-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylethanamine has a molecular weight of 296.44 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylethanamine is sourced from PubChem (CID 21483796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).