(3-butyl-2,4-dioxo-1-phenylquinolin-3-yl) thiocyanate

C20H18N2O2S — CID 11416820

IUPAC(3-butyl-2,4-dioxo-1-phenylquinolin-3-yl) thiocyanate
SMILESCCCCC1(SC#N)C(=O)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C20H18N2O2S/c1-2-3-13-20(25-14-21)18(23)16-11-7-8-12-17(16)22(19(20)24)15-9-5-4-6-10-15/h4-12H,2-3,13H2,1H3
InChIKeyWEFKRJMXKBXBHL-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.69
Rot. Bonds5

About (3-butyl-2,4-dioxo-1-phenylquinolin-3-yl) thiocyanate

(3-butyl-2,4-dioxo-1-phenylquinolin-3-yl) thiocyanate (PubChem CID 11416820) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is (3-butyl-2,4-dioxo-1-phenylquinolin-3-yl) thiocyanate.

Molecular Properties

Compound Name(3-butyl-2,4-dioxo-1-phenylquinolin-3-yl) thiocyanate
PubChem CID11416820
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name(3-butyl-2,4-dioxo-1-phenylquinolin-3-yl) thiocyanate
SMILESCCCCC1(SC#N)C(=O)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C20H18N2O2S/c1-2-3-13-20(25-14-21)18(23)16-11-7-8-12-17(16)22(19(20)24)15-9-5-4-6-10-15/h4-12H,2-3,13H2,1H3
InChIKeyWEFKRJMXKBXBHL-UHFFFAOYSA-N
XLogP4.69
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,4-dioxo-1-phenylquinolin-3-yl) thiocyanate?
The IUPAC name of (3-butyl-2,4-dioxo-1-phenylquinolin-3-yl) thiocyanate (CID 11416820) is (3-butyl-2,4-dioxo-1-phenylquinolin-3-yl) thiocyanate.
What is the SMILES notation for (3-butyl-2,4-dioxo-1-phenylquinolin-3-yl) thiocyanate?
The canonical SMILES for (3-butyl-2,4-dioxo-1-phenylquinolin-3-yl) thiocyanate is CCCCC1(SC#N)C(=O)c2ccccc2N(c2ccccc2)C1=O.
What is the InChIKey of (3-butyl-2,4-dioxo-1-phenylquinolin-3-yl) thiocyanate?
The InChIKey is WEFKRJMXKBXBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-2-3-13-20(25-14-21)18(23)16-11-7-8-12-17(16)22(19(20)24)15-9-5-4-6-10-15/h4-12H,2-3,13H2,1H3.
What are the key properties of (3-butyl-2,4-dioxo-1-phenylquinolin-3-yl) thiocyanate?
(3-butyl-2,4-dioxo-1-phenylquinolin-3-yl) thiocyanate has a molecular weight of 350.44 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2,4-dioxo-1-phenylquinolin-3-yl) thiocyanate is sourced from PubChem (CID 11416820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).