1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C16H14N2S — CID 789827

IUPAC1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(-c3ccccc3)[nH]c1=S)CCCC2
InChIInChI=1S/C16H14N2S/c17-10-14-12-8-4-5-9-13(12)15(18-16(14)19)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H,18,19)
InChIKeySTUSPCMHZXZZGE-UHFFFAOYSA-N
MW266.37 g/mol
LogP4.16
Rot. Bonds1

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

1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 789827) has the molecular formula C16H14N2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID789827
Molecular FormulaC16H14N2S
Molecular Weight266.37 g/mol
Exact Mass266.09
IUPAC Name1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(-c3ccccc3)[nH]c1=S)CCCC2
InChIInChI=1S/C16H14N2S/c17-10-14-12-8-4-5-9-13(12)15(18-16(14)19)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H,18,19)
InChIKeySTUSPCMHZXZZGE-UHFFFAOYSA-N
XLogP4.16
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 54.16
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-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 789827) is 1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1c2c(c(-c3ccccc3)[nH]c1=S)CCCC2.
What is the InChIKey of 1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is STUSPCMHZXZZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S/c17-10-14-12-8-4-5-9-13(12)15(18-16(14)19)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H,18,19).
What are the key properties of 1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 266.37 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 789827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).