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

C14H17N3S — CID 759826

IUPAC2-(pyrrolidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=CN2CCCC2)sc2c1CCCC2
InChIInChI=1S/C14H17N3S/c15-9-12-11-5-1-2-6-13(11)18-14(12)16-10-17-7-3-4-8-17/h10H,1-8H2
InChIKeyXAFKWQMMTPJZLS-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.25
Rot. Bonds2

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

2-(pyrrolidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 759826) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID759826
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-(pyrrolidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=CN2CCCC2)sc2c1CCCC2
InChIInChI=1S/C14H17N3S/c15-9-12-11-5-1-2-6-13(11)18-14(12)16-10-17-7-3-4-8-17/h10H,1-8H2
InChIKeyXAFKWQMMTPJZLS-UHFFFAOYSA-N
XLogP3.25
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.25
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-(pyrrolidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-(pyrrolidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 759826) is 2-(pyrrolidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(pyrrolidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(pyrrolidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N=CN2CCCC2)sc2c1CCCC2.
What is the InChIKey of 2-(pyrrolidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is XAFKWQMMTPJZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c15-9-12-11-5-1-2-6-13(11)18-14(12)16-10-17-7-3-4-8-17/h10H,1-8H2.
What are the key properties of 2-(pyrrolidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-(pyrrolidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 259.38 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 759826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).