1-(4-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C17H16N2S — CID 920402

IUPAC1-(4-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESCc1ccc(-c2[nH]c(=S)c(C#N)c3c2CCCC3)cc1
InChIInChI=1S/C17H16N2S/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)15(10-18)17(20)19-16/h6-9H,2-5H2,1H3,(H,19,20)
InChIKeyWSBLVDBNRGBMFY-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.47
Rot. Bonds1

About 1-(4-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

1-(4-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 920402) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID920402
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name1-(4-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESCc1ccc(-c2[nH]c(=S)c(C#N)c3c2CCCC3)cc1
InChIInChI=1S/C17H16N2S/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)15(10-18)17(20)19-16/h6-9H,2-5H2,1H3,(H,19,20)
InChIKeyWSBLVDBNRGBMFY-UHFFFAOYSA-N
XLogP4.47
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(4-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 920402) is 1-(4-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is Cc1ccc(-c2[nH]c(=S)c(C#N)c3c2CCCC3)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is WSBLVDBNRGBMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)15(10-18)17(20)19-16/h6-9H,2-5H2,1H3,(H,19,20).
What are the key properties of 1-(4-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-(4-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 280.40 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 920402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).