(6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C21H24N2S2 — CID 126083834

About (6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126083834) has the molecular formula C21H24N2S2 and a molecular weight of 368.57 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126083834
• Molecular Formula: C21H24N2S2
• Molecular Weight: 368.57 g/mol
• Exact Mass: 368.14
• IUPAC Name: (6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CSc1ccc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1
• InChI: InChI=1S/C21H24N2S2/c1-21(2,3)15-7-10-17-18(12-22)20(25-19(17)11-15)23-13-14-5-8-16(24-4)9-6-14/h5-6,8-9,13,15H,7,10-11H2,1-4H3/t15-/m1/s1
• InChIKey: FLOMAGNMVSTBAN-OAHLLOKOSA-N
• XLogP: 6.24
• TPSA: 36.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.57
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126083834) is (6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CSc1ccc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1.

What is the InChIKey of (6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is FLOMAGNMVSTBAN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N2S2/c1-21(2,3)15-7-10-17-18(12-22)20(25-19(17)11-15)23-13-14-5-8-16(24-4)9-6-14/h5-6,8-9,13,15H,7,10-11H2,1-4H3/t15-/m1/s1.

What are the key properties of (6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

(6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 368.57 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126083834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).