(6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C20H22N2S — CID 126083638

IUPAC(6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccccc3)c2C#N)C1
InChIInChI=1S/C20H22N2S/c1-20(2,3)15-9-10-16-17(12-21)19(23-18(16)11-15)22-13-14-7-5-4-6-8-14/h4-8,13,15H,9-11H2,1-3H3/t15-/m1/s1
InChIKeyDKDYLVVIGBQENB-OAHLLOKOSA-N
MW322.48 g/mol
LogP5.52
Rot. Bonds2

About (6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126083638) has the molecular formula C20H22N2S and a molecular weight of 322.48 g/mol. Its IUPAC name is (6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID126083638
Molecular FormulaC20H22N2S
Molecular Weight322.48 g/mol
Exact Mass322.15
IUPAC Name(6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccccc3)c2C#N)C1
InChIInChI=1S/C20H22N2S/c1-20(2,3)15-9-10-16-17(12-21)19(23-18(16)11-15)22-13-14-7-5-4-6-8-14/h4-8,13,15H,9-11H2,1-3H3/t15-/m1/s1
InChIKeyDKDYLVVIGBQENB-OAHLLOKOSA-N
XLogP5.52
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-tert-butyl-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126097170
(6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126083834
(6S)-6-tert-butyl-2-[(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126214847
(6S)-6-tert-butyl-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 7250217
(6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126094848
6-tert-butyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3673179
(6S)-6-tert-butyl-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126084693
(6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126224804
(6S)-6-tert-butyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126097860
(6R)-6-tert-butyl-2-[(3-methoxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126098716
(6S)-6-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126099660
(6S)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126092690

Frequently Asked Questions

What is the IUPAC name of (6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126083638) is (6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccccc3)c2C#N)C1.
What is the InChIKey of (6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is DKDYLVVIGBQENB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N2S/c1-20(2,3)15-9-10-16-17(12-21)19(23-18(16)11-15)22-13-14-7-5-4-6-8-14/h4-8,13,15H,9-11H2,1-3H3/t15-/m1/s1.
What are the key properties of (6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 322.48 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126083638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).