7-tert-butyl-3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C18H20N2S2 — CID 84818674

IUPAC7-tert-butyl-3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESCC(C)(C)C1CCc2c(c(-c3cccs3)[nH]c(=S)c2C#N)C1
InChIInChI=1S/C18H20N2S2/c1-18(2,3)11-6-7-12-13(9-11)16(15-5-4-8-22-15)20-17(21)14(12)10-19/h4-5,8,11H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyRICLIZAEENLJOH-UHFFFAOYSA-N
MW328.51 g/mol
LogP5.50
Rot. Bonds1

About 7-tert-butyl-3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

7-tert-butyl-3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 84818674) has the molecular formula C18H20N2S2 and a molecular weight of 328.51 g/mol. Its IUPAC name is 7-tert-butyl-3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name7-tert-butyl-3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID84818674
Molecular FormulaC18H20N2S2
Molecular Weight328.51 g/mol
Exact Mass328.11
IUPAC Name7-tert-butyl-3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESCC(C)(C)C1CCc2c(c(-c3cccs3)[nH]c(=S)c2C#N)C1
InChIInChI=1S/C18H20N2S2/c1-18(2,3)11-6-7-12-13(9-11)16(15-5-4-8-22-15)20-17(21)14(12)10-19/h4-5,8,11H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyRICLIZAEENLJOH-UHFFFAOYSA-N
XLogP5.50
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 7-tert-butyl-3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 84818674) is 7-tert-butyl-3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 7-tert-butyl-3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 7-tert-butyl-3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is CC(C)(C)C1CCc2c(c(-c3cccs3)[nH]c(=S)c2C#N)C1.
What is the InChIKey of 7-tert-butyl-3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is RICLIZAEENLJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S2/c1-18(2,3)11-6-7-12-13(9-11)16(15-5-4-8-22-15)20-17(21)14(12)10-19/h4-5,8,11H,6-7,9H2,1-3H3,(H,20,21).
What are the key properties of 7-tert-butyl-3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
7-tert-butyl-3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 328.51 g/mol, XLogP of 5.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 84818674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).