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

C18H20N2S2 — CID 3673179

IUPAC6-tert-butyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC(C)(C)C1CCc2c(sc(N=Cc3cccs3)c2C#N)C1
InChIInChI=1S/C18H20N2S2/c1-18(2,3)12-6-7-14-15(10-19)17(22-16(14)9-12)20-11-13-5-4-8-21-13/h4-5,8,11-12H,6-7,9H2,1-3H3
InChIKeyGYZSWKSZHSCVSJ-UHFFFAOYSA-N
MW328.51 g/mol
LogP5.58
Rot. Bonds2

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

6-tert-butyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 3673179) has the molecular formula C18H20N2S2 and a molecular weight of 328.51 g/mol. Its IUPAC name is 6-tert-butyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID3673179
Molecular FormulaC18H20N2S2
Molecular Weight328.51 g/mol
Exact Mass328.11
IUPAC Name6-tert-butyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC(C)(C)C1CCc2c(sc(N=Cc3cccs3)c2C#N)C1
InChIInChI=1S/C18H20N2S2/c1-18(2,3)12-6-7-14-15(10-19)17(22-16(14)9-12)20-11-13-5-4-8-21-13/h4-5,8,11-12H,6-7,9H2,1-3H3
InChIKeyGYZSWKSZHSCVSJ-UHFFFAOYSA-N
XLogP5.58
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126224804
(6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126083638
(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-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126092690
(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
(6S)-6-tert-butyl-N-phenyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126098532
ethyl N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanimidate
CID 3793439
(6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126093644
(6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126094221

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 6-tert-butyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 3673179) is 6-tert-butyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 6-tert-butyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 6-tert-butyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)C1CCc2c(sc(N=Cc3cccs3)c2C#N)C1.
What is the InChIKey of 6-tert-butyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is GYZSWKSZHSCVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S2/c1-18(2,3)12-6-7-14-15(10-19)17(22-16(14)9-12)20-11-13-5-4-8-21-13/h4-5,8,11-12H,6-7,9H2,1-3H3.
What are the key properties of 6-tert-butyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
6-tert-butyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 328.51 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 3673179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).