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

C18H13N5S2 — CID 46243550

IUPAC(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioic acid
SMILESS=C(S)Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C18H13N5S2/c24-18(25)19-16-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)20-22-17(14)23-21-16/h1-10H,(H3,19,21,22,23,24,25)
InChIKeyMMGZSKRDTCDMFE-UHFFFAOYSA-N
MW363.47 g/mol
LogP4.31
Rot. Bonds3

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

(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioic acid (PubChem CID 46243550) has the molecular formula C18H13N5S2 and a molecular weight of 363.47 g/mol. Its IUPAC name is (4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioic acid.

Molecular Properties

Compound Name(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioic acid
PubChem CID46243550
Molecular FormulaC18H13N5S2
Molecular Weight363.47 g/mol
Exact Mass363.06
IUPAC Name(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioic acid
SMILESS=C(S)Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C18H13N5S2/c24-18(25)19-16-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)20-22-17(14)23-21-16/h1-10H,(H3,19,21,22,23,24,25)
InChIKeyMMGZSKRDTCDMFE-UHFFFAOYSA-N
XLogP4.31
TPSA66.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioic acid?
The IUPAC name of (4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioic acid (CID 46243550) is (4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioic acid.
What is the SMILES notation for (4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioic acid?
The canonical SMILES for (4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioic acid is S=C(S)Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12.
What is the InChIKey of (4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioic acid?
The InChIKey is MMGZSKRDTCDMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5S2/c24-18(25)19-16-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)20-22-17(14)23-21-16/h1-10H,(H3,19,21,22,23,24,25).
What are the key properties of (4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioic acid?
(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioic acid has a molecular weight of 363.47 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioic acid is sourced from PubChem (CID 46243550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).