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

C24H18N6S — CID 46243548

IUPAC1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C24H18N6S/c31-24(25-18-14-8-3-9-15-18)26-22-20-19(16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)27-29-23(20)30-28-22/h1-15H,(H3,25,26,28,29,30,31)
InChIKeyYKRLEORKLZPCDX-UHFFFAOYSA-N
MW422.52 g/mol
LogP5.50
Rot. Bonds4

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

1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-phenylthiourea (PubChem CID 46243548) has the molecular formula C24H18N6S and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-phenylthiourea
PubChem CID46243548
Molecular FormulaC24H18N6S
Molecular Weight422.52 g/mol
Exact Mass422.13
IUPAC Name1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C24H18N6S/c31-24(25-18-14-8-3-9-15-18)26-22-20-19(16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)27-29-23(20)30-28-22/h1-15H,(H3,25,26,28,29,30,31)
InChIKeyYKRLEORKLZPCDX-UHFFFAOYSA-N
XLogP5.50
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-phenylthiourea?
The IUPAC name of 1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-phenylthiourea (CID 46243548) is 1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-phenylthiourea?
The canonical SMILES for 1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-phenylthiourea is S=C(Nc1ccccc1)Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12.
What is the InChIKey of 1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-phenylthiourea?
The InChIKey is YKRLEORKLZPCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6S/c31-24(25-18-14-8-3-9-15-18)26-22-20-19(16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)27-29-23(20)30-28-22/h1-15H,(H3,25,26,28,29,30,31).
What are the key properties of 1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-phenylthiourea?
1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-phenylthiourea has a molecular weight of 422.52 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-phenylthiourea is sourced from PubChem (CID 46243548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).