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

C16H13FN2S — CID 783523

IUPAC4-(4-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)c2c([nH]c1=S)CCCC2
InChIInChI=1S/C16H13FN2S/c17-11-7-5-10(6-8-11)15-12-3-1-2-4-14(12)19-16(20)13(15)9-18/h5-8H,1-4H2,(H,19,20)
InChIKeyXCTRLURDNXNECR-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.30
Rot. Bonds1

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

4-(4-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 783523) has the molecular formula C16H13FN2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID783523
Molecular FormulaC16H13FN2S
Molecular Weight284.36 g/mol
Exact Mass284.08
IUPAC Name4-(4-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)c2c([nH]c1=S)CCCC2
InChIInChI=1S/C16H13FN2S/c17-11-7-5-10(6-8-11)15-12-3-1-2-4-14(12)19-16(20)13(15)9-18/h5-8H,1-4H2,(H,19,20)
InChIKeyXCTRLURDNXNECR-UHFFFAOYSA-N
XLogP4.30
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.30
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 4-(4-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 783523) is 4-(4-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is N#Cc1c(-c2ccc(F)cc2)c2c([nH]c1=S)CCCC2.
What is the InChIKey of 4-(4-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is XCTRLURDNXNECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2S/c17-11-7-5-10(6-8-11)15-12-3-1-2-4-14(12)19-16(20)13(15)9-18/h5-8H,1-4H2,(H,19,20).
What are the key properties of 4-(4-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
4-(4-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 783523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).