2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C18H18N2S — CID 5410183

IUPAC2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC/C(=N/c1sc2c(c1C#N)CCCC2)c1ccc(C)cc1
InChIInChI=1S/C18H18N2S/c1-12-7-9-14(10-8-12)13(2)20-18-16(11-19)15-5-3-4-6-17(15)21-18/h7-10H,3-6H2,1-2H3/b20-13-
InChIKeyJRYCNSKBISPZTA-MOSHPQCFSA-N
MW294.42 g/mol
LogP4.95
Rot. Bonds2

About 2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 5410183) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID5410183
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC Name2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC/C(=N/c1sc2c(c1C#N)CCCC2)c1ccc(C)cc1
InChIInChI=1S/C18H18N2S/c1-12-7-9-14(10-8-12)13(2)20-18-16(11-19)15-5-3-4-6-17(15)21-18/h7-10H,3-6H2,1-2H3/b20-13-
InChIKeyJRYCNSKBISPZTA-MOSHPQCFSA-N
XLogP4.95
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.95
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-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 5410183) is 2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is C/C(=N/c1sc2c(c1C#N)CCCC2)c1ccc(C)cc1.
What is the InChIKey of 2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is JRYCNSKBISPZTA-MOSHPQCFSA-N. The full InChI is InChI=1S/C18H18N2S/c1-12-7-9-14(10-8-12)13(2)20-18-16(11-19)15-5-3-4-6-17(15)21-18/h7-10H,3-6H2,1-2H3/b20-13-.
What are the key properties of 2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 294.42 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 5410183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).