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

C19H16N6S — CID 46243547

IUPAC1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-methylthiourea
SMILESCNC(=S)Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C19H16N6S/c1-20-19(26)21-17-15-14(12-8-4-2-5-9-12)16(13-10-6-3-7-11-13)22-24-18(15)25-23-17/h2-11H,1H3,(H3,20,21,23,24,25,26)
InChIKeyDIWNYMPJPUVOEL-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.60
Rot. Bonds3

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

1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-methylthiourea (PubChem CID 46243547) has the molecular formula C19H16N6S and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-methylthiourea.

Molecular Properties

Compound Name1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-methylthiourea
PubChem CID46243547
Molecular FormulaC19H16N6S
Molecular Weight360.45 g/mol
Exact Mass360.12
IUPAC Name1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-methylthiourea
SMILESCNC(=S)Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C19H16N6S/c1-20-19(26)21-17-15-14(12-8-4-2-5-9-12)16(13-10-6-3-7-11-13)22-24-18(15)25-23-17/h2-11H,1H3,(H3,20,21,23,24,25,26)
InChIKeyDIWNYMPJPUVOEL-UHFFFAOYSA-N
XLogP3.60
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.60
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-methylthiourea?
The IUPAC name of 1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-methylthiourea (CID 46243547) is 1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-methylthiourea.
What is the SMILES notation for 1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-methylthiourea?
The canonical SMILES for 1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-methylthiourea is CNC(=S)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-methylthiourea?
The InChIKey is DIWNYMPJPUVOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6S/c1-20-19(26)21-17-15-14(12-8-4-2-5-9-12)16(13-10-6-3-7-11-13)22-24-18(15)25-23-17/h2-11H,1H3,(H3,20,21,23,24,25,26).
What are the key properties of 1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-methylthiourea?
1-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-3-methylthiourea has a molecular weight of 360.45 g/mol, XLogP of 3.60, 3 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-methylthiourea is sourced from PubChem (CID 46243547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).