[4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate

C20H19N3OS — CID 58956734

IUPAC[4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate
SMILESN#CSc1ccc2c(c1)C(N1CCCC1=O)CC(c1ccccc1)N2
InChIInChI=1S/C20H19N3OS/c21-13-25-15-8-9-17-16(11-15)19(23-10-4-7-20(23)24)12-18(22-17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,18-19,22H,4,7,10,12H2
InChIKeyZJYHTIJTBNCCND-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.48
Rot. Bonds3

About [4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate

[4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate (PubChem CID 58956734) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is [4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate.

Molecular Properties

Compound Name[4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate
PubChem CID58956734
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name[4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate
SMILESN#CSc1ccc2c(c1)C(N1CCCC1=O)CC(c1ccccc1)N2
InChIInChI=1S/C20H19N3OS/c21-13-25-15-8-9-17-16(11-15)19(23-10-4-7-20(23)24)12-18(22-17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,18-19,22H,4,7,10,12H2
InChIKeyZJYHTIJTBNCCND-UHFFFAOYSA-N
XLogP4.48
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate?
The IUPAC name of [4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate (CID 58956734) is [4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate.
What is the SMILES notation for [4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate?
The canonical SMILES for [4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate is N#CSc1ccc2c(c1)C(N1CCCC1=O)CC(c1ccccc1)N2.
What is the InChIKey of [4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate?
The InChIKey is ZJYHTIJTBNCCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c21-13-25-15-8-9-17-16(11-15)19(23-10-4-7-20(23)24)12-18(22-17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,18-19,22H,4,7,10,12H2.
What are the key properties of [4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate?
[4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate has a molecular weight of 349.46 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate is sourced from PubChem (CID 58956734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).