(1-benzyl-6-oxopyridazin-4-yl)methyl N,N-diethylcarbamodithioate

C17H21N3OS2 — CID 118369031

IUPAC(1-benzyl-6-oxopyridazin-4-yl)methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1cnn(Cc2ccccc2)c(=O)c1
InChIInChI=1S/C17H21N3OS2/c1-3-19(4-2)17(22)23-13-15-10-16(21)20(18-11-15)12-14-8-6-5-7-9-14/h5-11H,3-4,12-13H2,1-2H3
InChIKeyQIGLTLJGYQCLJP-UHFFFAOYSA-N
MW347.51 g/mol
LogP3.15
Rot. Bonds6

About (1-benzyl-6-oxopyridazin-4-yl)methyl N,N-diethylcarbamodithioate

(1-benzyl-6-oxopyridazin-4-yl)methyl N,N-diethylcarbamodithioate (PubChem CID 118369031) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is (1-benzyl-6-oxopyridazin-4-yl)methyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(1-benzyl-6-oxopyridazin-4-yl)methyl N,N-diethylcarbamodithioate
PubChem CID118369031
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC Name(1-benzyl-6-oxopyridazin-4-yl)methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1cnn(Cc2ccccc2)c(=O)c1
InChIInChI=1S/C17H21N3OS2/c1-3-19(4-2)17(22)23-13-15-10-16(21)20(18-11-15)12-14-8-6-5-7-9-14/h5-11H,3-4,12-13H2,1-2H3
InChIKeyQIGLTLJGYQCLJP-UHFFFAOYSA-N
XLogP3.15
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.15
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 N,N-diethylcarbamodithioate?
The IUPAC name of (1-benzyl-6-oxopyridazin-4-yl)methyl N,N-diethylcarbamodithioate (CID 118369031) is (1-benzyl-6-oxopyridazin-4-yl)methyl N,N-diethylcarbamodithioate.
What is the SMILES notation for (1-benzyl-6-oxopyridazin-4-yl)methyl N,N-diethylcarbamodithioate?
The canonical SMILES for (1-benzyl-6-oxopyridazin-4-yl)methyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCc1cnn(Cc2ccccc2)c(=O)c1.
What is the InChIKey of (1-benzyl-6-oxopyridazin-4-yl)methyl N,N-diethylcarbamodithioate?
The InChIKey is QIGLTLJGYQCLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2/c1-3-19(4-2)17(22)23-13-15-10-16(21)20(18-11-15)12-14-8-6-5-7-9-14/h5-11H,3-4,12-13H2,1-2H3.
What are the key properties of (1-benzyl-6-oxopyridazin-4-yl)methyl N,N-diethylcarbamodithioate?
(1-benzyl-6-oxopyridazin-4-yl)methyl N,N-diethylcarbamodithioate has a molecular weight of 347.51 g/mol, XLogP of 3.15, 6 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 N,N-diethylcarbamodithioate is sourced from PubChem (CID 118369031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).