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

C15H14N3S+ — CID 4741035

IUPAC4-pyridin-1-ium-4-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#Cc1c(-c2cc[nH+]cc2)c2c([nH]c1=S)CCCC2
InChIInChI=1S/C15H13N3S/c16-9-12-14(10-5-7-17-8-6-10)11-3-1-2-4-13(11)18-15(12)19/h5-8H,1-4H2,(H,18,19)/p+1
InChIKeyRDDCJKWXCSJOSQ-UHFFFAOYSA-O
MW268.36 g/mol
LogP2.98
Rot. Bonds1

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

4-pyridin-1-ium-4-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 4741035) has the molecular formula C15H14N3S+ and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-pyridin-1-ium-4-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-pyridin-1-ium-4-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID4741035
Molecular FormulaC15H14N3S+
Molecular Weight268.36 g/mol
Exact Mass268.09
IUPAC Name4-pyridin-1-ium-4-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#Cc1c(-c2cc[nH+]cc2)c2c([nH]c1=S)CCCC2
InChIInChI=1S/C15H13N3S/c16-9-12-14(10-5-7-17-8-6-10)11-3-1-2-4-13(11)18-15(12)19/h5-8H,1-4H2,(H,18,19)/p+1
InChIKeyRDDCJKWXCSJOSQ-UHFFFAOYSA-O
XLogP2.98
TPSA53.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.98
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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Related Compounds

2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
CID 178081699
4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile
CID 43831040
4-(4-methylphenyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
CID 82087393
6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
CID 3435441
1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 2346933
4-(2-amino-3,5-dicyano-6-sulfanylidene-1H-pyridin-4-yl)benzamide
CID 58739713
1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2,4-dithione
CID 155327499
1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile
CID 15665198
2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
CID 4161738
4-(furan-2-yl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
CID 82080953
6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole-4-carbonitrile
CID 118224812
1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dithione
CID 3704003

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-1-ium-4-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-pyridin-1-ium-4-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 4741035) is 4-pyridin-1-ium-4-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-pyridin-1-ium-4-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-pyridin-1-ium-4-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is N#Cc1c(-c2cc[nH+]cc2)c2c([nH]c1=S)CCCC2.
What is the InChIKey of 4-pyridin-1-ium-4-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is RDDCJKWXCSJOSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13N3S/c16-9-12-14(10-5-7-17-8-6-10)11-3-1-2-4-13(11)18-15(12)19/h5-8H,1-4H2,(H,18,19)/p+1.
What are the key properties of 4-pyridin-1-ium-4-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
4-pyridin-1-ium-4-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 268.36 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-1-ium-4-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 4741035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).