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

C18H18N2S — CID 942264

IUPAC1-(2-phenylethyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(CCc3ccccc3)[nH]c1=S)CCCC2
InChIInChI=1S/C18H18N2S/c19-12-16-14-8-4-5-9-15(14)17(20-18(16)21)11-10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,20,21)
InChIKeyOEEZBYIVAMHSRJ-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.28
Rot. Bonds3

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

1-(2-phenylethyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 942264) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID942264
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC Name1-(2-phenylethyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(CCc3ccccc3)[nH]c1=S)CCCC2
InChIInChI=1S/C18H18N2S/c19-12-16-14-8-4-5-9-15(14)17(20-18(16)21)11-10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,20,21)
InChIKeyOEEZBYIVAMHSRJ-UHFFFAOYSA-N
XLogP4.28
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.28
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-(2-phenylethyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-(2-phenylethyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 942264) is 1-(2-phenylethyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-(2-phenylethyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-(2-phenylethyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1c2c(c(CCc3ccccc3)[nH]c1=S)CCCC2.
What is the InChIKey of 1-(2-phenylethyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is OEEZBYIVAMHSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S/c19-12-16-14-8-4-5-9-15(14)17(20-18(16)21)11-10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,20,21).
What are the key properties of 1-(2-phenylethyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-(2-phenylethyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 294.42 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 942264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).