(1-benzyl-6-oxopyridazin-4-yl)methyl N,N-di(piperidin-1-yl)carbamodithioate

C23H31N5OS2 — CID 167530581

IUPAC(1-benzyl-6-oxopyridazin-4-yl)methyl N,N-di(piperidin-1-yl)carbamodithioate
SMILESO=c1cc(CSC(=S)N(N2CCCCC2)N2CCCCC2)cnn1Cc1ccccc1
InChIInChI=1S/C23H31N5OS2/c29-22-16-21(17-24-27(22)18-20-10-4-1-5-11-20)19-31-23(30)28(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1,4-5,10-11,16-17H,2-3,6-9,12-15,18-19H2
InChIKeyMKAVGIFEGBKIJU-UHFFFAOYSA-N
MW457.67 g/mol
LogP3.91
Rot. Bonds6

About (1-benzyl-6-oxopyridazin-4-yl)methyl N,N-di(piperidin-1-yl)carbamodithioate

(1-benzyl-6-oxopyridazin-4-yl)methyl N,N-di(piperidin-1-yl)carbamodithioate (PubChem CID 167530581) has the molecular formula C23H31N5OS2 and a molecular weight of 457.67 g/mol. Its IUPAC name is (1-benzyl-6-oxopyridazin-4-yl)methyl N,N-di(piperidin-1-yl)carbamodithioate.

Molecular Properties

Compound Name(1-benzyl-6-oxopyridazin-4-yl)methyl N,N-di(piperidin-1-yl)carbamodithioate
PubChem CID167530581
Molecular FormulaC23H31N5OS2
Molecular Weight457.67 g/mol
Exact Mass457.20
IUPAC Name(1-benzyl-6-oxopyridazin-4-yl)methyl N,N-di(piperidin-1-yl)carbamodithioate
SMILESO=c1cc(CSC(=S)N(N2CCCCC2)N2CCCCC2)cnn1Cc1ccccc1
InChIInChI=1S/C23H31N5OS2/c29-22-16-21(17-24-27(22)18-20-10-4-1-5-11-20)19-31-23(30)28(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1,4-5,10-11,16-17H,2-3,6-9,12-15,18-19H2
InChIKeyMKAVGIFEGBKIJU-UHFFFAOYSA-N
XLogP3.91
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.67
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-di(piperidin-1-yl)carbamodithioate?
The IUPAC name of (1-benzyl-6-oxopyridazin-4-yl)methyl N,N-di(piperidin-1-yl)carbamodithioate (CID 167530581) is (1-benzyl-6-oxopyridazin-4-yl)methyl N,N-di(piperidin-1-yl)carbamodithioate.
What is the SMILES notation for (1-benzyl-6-oxopyridazin-4-yl)methyl N,N-di(piperidin-1-yl)carbamodithioate?
The canonical SMILES for (1-benzyl-6-oxopyridazin-4-yl)methyl N,N-di(piperidin-1-yl)carbamodithioate is O=c1cc(CSC(=S)N(N2CCCCC2)N2CCCCC2)cnn1Cc1ccccc1.
What is the InChIKey of (1-benzyl-6-oxopyridazin-4-yl)methyl N,N-di(piperidin-1-yl)carbamodithioate?
The InChIKey is MKAVGIFEGBKIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS2/c29-22-16-21(17-24-27(22)18-20-10-4-1-5-11-20)19-31-23(30)28(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1,4-5,10-11,16-17H,2-3,6-9,12-15,18-19H2.
What are the key properties of (1-benzyl-6-oxopyridazin-4-yl)methyl N,N-di(piperidin-1-yl)carbamodithioate?
(1-benzyl-6-oxopyridazin-4-yl)methyl N,N-di(piperidin-1-yl)carbamodithioate has a molecular weight of 457.67 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-6-oxopyridazin-4-yl)methyl N,N-di(piperidin-1-yl)carbamodithioate is sourced from PubChem (CID 167530581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).