(1-benzyl-6-oxopyridazin-4-yl)methyl piperidine-1-carbodithioate

C18H21N3OS2 — CID 91884616

IUPAC(1-benzyl-6-oxopyridazin-4-yl)methyl piperidine-1-carbodithioate
SMILESO=c1cc(CSC(=S)N2CCCCC2)cnn1Cc1ccccc1
InChIInChI=1S/C18H21N3OS2/c22-17-11-16(14-24-18(23)20-9-5-2-6-10-20)12-19-21(17)13-15-7-3-1-4-8-15/h1,3-4,7-8,11-12H,2,5-6,9-10,13-14H2
InChIKeyWGIMDUWTRXRGFJ-UHFFFAOYSA-N
MW359.52 g/mol
LogP3.30
Rot. Bonds4

About (1-benzyl-6-oxopyridazin-4-yl)methyl piperidine-1-carbodithioate

(1-benzyl-6-oxopyridazin-4-yl)methyl piperidine-1-carbodithioate (PubChem CID 91884616) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is (1-benzyl-6-oxopyridazin-4-yl)methyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name(1-benzyl-6-oxopyridazin-4-yl)methyl piperidine-1-carbodithioate
PubChem CID91884616
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name(1-benzyl-6-oxopyridazin-4-yl)methyl piperidine-1-carbodithioate
SMILESO=c1cc(CSC(=S)N2CCCCC2)cnn1Cc1ccccc1
InChIInChI=1S/C18H21N3OS2/c22-17-11-16(14-24-18(23)20-9-5-2-6-10-20)12-19-21(17)13-15-7-3-1-4-8-15/h1,3-4,7-8,11-12H,2,5-6,9-10,13-14H2
InChIKeyWGIMDUWTRXRGFJ-UHFFFAOYSA-N
XLogP3.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1-benzyl-6-oxopyridazin-4-yl)methyl piperidine-1-carbodithioate?
The IUPAC name of (1-benzyl-6-oxopyridazin-4-yl)methyl piperidine-1-carbodithioate (CID 91884616) is (1-benzyl-6-oxopyridazin-4-yl)methyl piperidine-1-carbodithioate.
What is the SMILES notation for (1-benzyl-6-oxopyridazin-4-yl)methyl piperidine-1-carbodithioate?
The canonical SMILES for (1-benzyl-6-oxopyridazin-4-yl)methyl piperidine-1-carbodithioate is O=c1cc(CSC(=S)N2CCCCC2)cnn1Cc1ccccc1.
What is the InChIKey of (1-benzyl-6-oxopyridazin-4-yl)methyl piperidine-1-carbodithioate?
The InChIKey is WGIMDUWTRXRGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c22-17-11-16(14-24-18(23)20-9-5-2-6-10-20)12-19-21(17)13-15-7-3-1-4-8-15/h1,3-4,7-8,11-12H,2,5-6,9-10,13-14H2.
What are the key properties of (1-benzyl-6-oxopyridazin-4-yl)methyl piperidine-1-carbodithioate?
(1-benzyl-6-oxopyridazin-4-yl)methyl piperidine-1-carbodithioate has a molecular weight of 359.52 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-6-oxopyridazin-4-yl)methyl piperidine-1-carbodithioate is sourced from PubChem (CID 91884616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).