ethyl N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate

C20H17N5S2 — CID 46243439

IUPACethyl N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate
SMILESCCSC(=S)Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C20H17N5S2/c1-2-27-20(26)21-18-16-15(13-9-5-3-6-10-13)17(14-11-7-4-8-12-14)22-24-19(16)25-23-18/h3-12H,2H2,1H3,(H2,21,23,24,25,26)
InChIKeyHXQFNBLUWIFGPR-UHFFFAOYSA-N
MW391.53 g/mol
LogP5.14
Rot. Bonds4

About ethyl N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate

ethyl N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate (PubChem CID 46243439) has the molecular formula C20H17N5S2 and a molecular weight of 391.53 g/mol. Its IUPAC name is ethyl N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate.

Molecular Properties

Compound Nameethyl N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate
PubChem CID46243439
Molecular FormulaC20H17N5S2
Molecular Weight391.53 g/mol
Exact Mass391.09
IUPAC Nameethyl N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate
SMILESCCSC(=S)Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C20H17N5S2/c1-2-27-20(26)21-18-16-15(13-9-5-3-6-10-13)17(14-11-7-4-8-12-14)22-24-19(16)25-23-18/h3-12H,2H2,1H3,(H2,21,23,24,25,26)
InChIKeyHXQFNBLUWIFGPR-UHFFFAOYSA-N
XLogP5.14
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.53
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate 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 ethyl N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate?
The IUPAC name of ethyl N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate (CID 46243439) is ethyl N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate.
What is the SMILES notation for ethyl N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate?
The canonical SMILES for ethyl N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate is CCSC(=S)Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12.
What is the InChIKey of ethyl N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate?
The InChIKey is HXQFNBLUWIFGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5S2/c1-2-27-20(26)21-18-16-15(13-9-5-3-6-10-13)17(14-11-7-4-8-12-14)22-24-19(16)25-23-18/h3-12H,2H2,1H3,(H2,21,23,24,25,26).
What are the key properties of ethyl N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate?
ethyl N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate has a molecular weight of 391.53 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate is sourced from PubChem (CID 46243439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).