3-N-cyclopentyl-1-N-phenyl-4,5,6,7-tetrahydro-2-benzothiophene-1,3-diimine

C19H22N2S — CID 848890

IUPAC3-N-cyclopentyl-1-N-phenyl-4,5,6,7-tetrahydro-2-benzothiophene-1,3-diimine
SMILESc1ccc(/N=C2\S/C(=N\C3CCCC3)C3=C2CCCC3)cc1
InChIInChI=1S/C19H22N2S/c1-2-8-14(9-3-1)20-18-16-12-6-7-13-17(16)19(22-18)21-15-10-4-5-11-15/h1-3,8-9,15H,4-7,10-13H2/b20-18-,21-19-
InChIKeyIXUZGNMUJYCDGP-AUYXYSRISA-N
MW310.47 g/mol
LogP5.68
Rot. Bonds2

About 3-N-cyclopentyl-1-N-phenyl-4,5,6,7-tetrahydro-2-benzothiophene-1,3-diimine

3-N-cyclopentyl-1-N-phenyl-4,5,6,7-tetrahydro-2-benzothiophene-1,3-diimine (PubChem CID 848890) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is 3-N-cyclopentyl-1-N-phenyl-4,5,6,7-tetrahydro-2-benzothiophene-1,3-diimine.

Molecular Properties

Compound Name3-N-cyclopentyl-1-N-phenyl-4,5,6,7-tetrahydro-2-benzothiophene-1,3-diimine
PubChem CID848890
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC Name3-N-cyclopentyl-1-N-phenyl-4,5,6,7-tetrahydro-2-benzothiophene-1,3-diimine
SMILESc1ccc(/N=C2\S/C(=N\C3CCCC3)C3=C2CCCC3)cc1
InChIInChI=1S/C19H22N2S/c1-2-8-14(9-3-1)20-18-16-12-6-7-13-17(16)19(22-18)21-15-10-4-5-11-15/h1-3,8-9,15H,4-7,10-13H2/b20-18-,21-19-
InChIKeyIXUZGNMUJYCDGP-AUYXYSRISA-N
XLogP5.68
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.47
LogP ≤ 55.68
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 3-N-cyclopentyl-1-N-phenyl-4,5,6,7-tetrahydro-2-benzothiophene-1,3-diimine?
The IUPAC name of 3-N-cyclopentyl-1-N-phenyl-4,5,6,7-tetrahydro-2-benzothiophene-1,3-diimine (CID 848890) is 3-N-cyclopentyl-1-N-phenyl-4,5,6,7-tetrahydro-2-benzothiophene-1,3-diimine.
What is the SMILES notation for 3-N-cyclopentyl-1-N-phenyl-4,5,6,7-tetrahydro-2-benzothiophene-1,3-diimine?
The canonical SMILES for 3-N-cyclopentyl-1-N-phenyl-4,5,6,7-tetrahydro-2-benzothiophene-1,3-diimine is c1ccc(/N=C2\S/C(=N\C3CCCC3)C3=C2CCCC3)cc1.
What is the InChIKey of 3-N-cyclopentyl-1-N-phenyl-4,5,6,7-tetrahydro-2-benzothiophene-1,3-diimine?
The InChIKey is IXUZGNMUJYCDGP-AUYXYSRISA-N. The full InChI is InChI=1S/C19H22N2S/c1-2-8-14(9-3-1)20-18-16-12-6-7-13-17(16)19(22-18)21-15-10-4-5-11-15/h1-3,8-9,15H,4-7,10-13H2/b20-18-,21-19-.
What are the key properties of 3-N-cyclopentyl-1-N-phenyl-4,5,6,7-tetrahydro-2-benzothiophene-1,3-diimine?
3-N-cyclopentyl-1-N-phenyl-4,5,6,7-tetrahydro-2-benzothiophene-1,3-diimine has a molecular weight of 310.47 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopentyl-1-N-phenyl-4,5,6,7-tetrahydro-2-benzothiophene-1,3-diimine is sourced from PubChem (CID 848890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).