4-pyridin-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C15H13N3S — CID 869514

IUPAC4-pyridin-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#Cc1c(-c2cccnc2)c2c([nH]c1=S)CCCC2
InChIInChI=1S/C15H13N3S/c16-8-12-14(10-4-3-7-17-9-10)11-5-1-2-6-13(11)18-15(12)19/h3-4,7,9H,1-2,5-6H2,(H,18,19)
InChIKeyVBAIBNJKSSGRCE-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.56
Rot. Bonds1

About 4-pyridin-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

4-pyridin-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 869514) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 4-pyridin-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-pyridin-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID869514
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name4-pyridin-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#Cc1c(-c2cccnc2)c2c([nH]c1=S)CCCC2
InChIInChI=1S/C15H13N3S/c16-8-12-14(10-4-3-7-17-9-10)11-5-1-2-6-13(11)18-15(12)19/h3-4,7,9H,1-2,5-6H2,(H,18,19)
InChIKeyVBAIBNJKSSGRCE-UHFFFAOYSA-N
XLogP3.56
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.56
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 4-pyridin-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-pyridin-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 869514) is 4-pyridin-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-pyridin-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-pyridin-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is N#Cc1c(-c2cccnc2)c2c([nH]c1=S)CCCC2.
What is the InChIKey of 4-pyridin-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is VBAIBNJKSSGRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c16-8-12-14(10-4-3-7-17-9-10)11-5-1-2-6-13(11)18-15(12)19/h3-4,7,9H,1-2,5-6H2,(H,18,19).
What are the key properties of 4-pyridin-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
4-pyridin-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 267.36 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 869514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).