(3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate

C18H19NO2S2 — CID 131698387

IUPAC(3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate
SMILESCC1=C(CSC(=S)N2CCCCC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H19NO2S2/c1-12-15(11-23-18(22)19-9-5-2-6-10-19)17(21)14-8-4-3-7-13(14)16(12)20/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKeySTAFOGVMELKGRI-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.89
Rot. Bonds2

About (3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate

(3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate (PubChem CID 131698387) has the molecular formula C18H19NO2S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name(3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate
PubChem CID131698387
Molecular FormulaC18H19NO2S2
Molecular Weight345.49 g/mol
Exact Mass345.09
IUPAC Name(3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate
SMILESCC1=C(CSC(=S)N2CCCCC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H19NO2S2/c1-12-15(11-23-18(22)19-9-5-2-6-10-19)17(21)14-8-4-3-7-13(14)16(12)20/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKeySTAFOGVMELKGRI-UHFFFAOYSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate?
The IUPAC name of (3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate (CID 131698387) is (3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate.
What is the SMILES notation for (3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate?
The canonical SMILES for (3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate is CC1=C(CSC(=S)N2CCCCC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of (3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate?
The InChIKey is STAFOGVMELKGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S2/c1-12-15(11-23-18(22)19-9-5-2-6-10-19)17(21)14-8-4-3-7-13(14)16(12)20/h3-4,7-8H,2,5-6,9-11H2,1H3.
What are the key properties of (3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate?
(3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate has a molecular weight of 345.49 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate is sourced from PubChem (CID 131698387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).