2-(azepan-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C16H21N3S — CID 759825

IUPAC2-(azepan-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=CN2CCCCCC2)sc2c1CCCC2
InChIInChI=1S/C16H21N3S/c17-11-14-13-7-3-4-8-15(13)20-16(14)18-12-19-9-5-1-2-6-10-19/h12H,1-10H2
InChIKeyWILDPBLODXIJIY-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.03
Rot. Bonds2

About 2-(azepan-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-(azepan-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 759825) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-(azepan-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(azepan-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID759825
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name2-(azepan-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=CN2CCCCCC2)sc2c1CCCC2
InChIInChI=1S/C16H21N3S/c17-11-14-13-7-3-4-8-15(13)20-16(14)18-12-19-9-5-1-2-6-10-19/h12H,1-10H2
InChIKeyWILDPBLODXIJIY-UHFFFAOYSA-N
XLogP4.03
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-(azepan-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 759825) is 2-(azepan-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(azepan-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(azepan-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N=CN2CCCCCC2)sc2c1CCCC2.
What is the InChIKey of 2-(azepan-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is WILDPBLODXIJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c17-11-14-13-7-3-4-8-15(13)20-16(14)18-12-19-9-5-1-2-6-10-19/h12H,1-10H2.
What are the key properties of 2-(azepan-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-(azepan-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 287.43 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 759825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).