O-(2-methylquinolin-8-yl) N-phenylcarbamothioate

C17H14N2OS — CID 3418096

IUPACO-(2-methylquinolin-8-yl) N-phenylcarbamothioate
SMILESCc1ccc2cccc(OC(=S)Nc3ccccc3)c2n1
InChIInChI=1S/C17H14N2OS/c1-12-10-11-13-6-5-9-15(16(13)18-12)20-17(21)19-14-7-3-2-4-8-14/h2-11H,1H3,(H,19,21)
InChIKeyKTSWKXOFDXXZPV-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.32
Rot. Bonds2

About O-(2-methylquinolin-8-yl) N-phenylcarbamothioate

O-(2-methylquinolin-8-yl) N-phenylcarbamothioate (PubChem CID 3418096) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is O-(2-methylquinolin-8-yl) N-phenylcarbamothioate.

Molecular Properties

Compound NameO-(2-methylquinolin-8-yl) N-phenylcarbamothioate
PubChem CID3418096
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC NameO-(2-methylquinolin-8-yl) N-phenylcarbamothioate
SMILESCc1ccc2cccc(OC(=S)Nc3ccccc3)c2n1
InChIInChI=1S/C17H14N2OS/c1-12-10-11-13-6-5-9-15(16(13)18-12)20-17(21)19-14-7-3-2-4-8-14/h2-11H,1H3,(H,19,21)
InChIKeyKTSWKXOFDXXZPV-UHFFFAOYSA-N
XLogP4.32
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(2-methylquinolin-8-yl) N-phenylcarbamothioate?
The IUPAC name of O-(2-methylquinolin-8-yl) N-phenylcarbamothioate (CID 3418096) is O-(2-methylquinolin-8-yl) N-phenylcarbamothioate.
What is the SMILES notation for O-(2-methylquinolin-8-yl) N-phenylcarbamothioate?
The canonical SMILES for O-(2-methylquinolin-8-yl) N-phenylcarbamothioate is Cc1ccc2cccc(OC(=S)Nc3ccccc3)c2n1.
What is the InChIKey of O-(2-methylquinolin-8-yl) N-phenylcarbamothioate?
The InChIKey is KTSWKXOFDXXZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c1-12-10-11-13-6-5-9-15(16(13)18-12)20-17(21)19-14-7-3-2-4-8-14/h2-11H,1H3,(H,19,21).
What are the key properties of O-(2-methylquinolin-8-yl) N-phenylcarbamothioate?
O-(2-methylquinolin-8-yl) N-phenylcarbamothioate has a molecular weight of 294.38 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-methylquinolin-8-yl) N-phenylcarbamothioate is sourced from PubChem (CID 3418096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).