[2-(6-oxo-1H-pyridazin-3-yl)-5-phenylphenyl]carbamothioic S-acid

C17H13N3O2S — CID 88725857

IUPAC[2-(6-oxo-1H-pyridazin-3-yl)-5-phenylphenyl]carbamothioic S-acid
SMILESO=C(S)Nc1cc(-c2ccccc2)ccc1-c1ccc(=O)[nH]n1
InChIInChI=1S/C17H13N3O2S/c21-16-9-8-14(19-20-16)13-7-6-12(10-15(13)18-17(22)23)11-4-2-1-3-5-11/h1-10H,(H,20,21)(H2,18,22,23)
InChIKeyJFTPIIOUXQIECT-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.57
Rot. Bonds3

About [2-(6-oxo-1H-pyridazin-3-yl)-5-phenylphenyl]carbamothioic S-acid

[2-(6-oxo-1H-pyridazin-3-yl)-5-phenylphenyl]carbamothioic S-acid (PubChem CID 88725857) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is [2-(6-oxo-1H-pyridazin-3-yl)-5-phenylphenyl]carbamothioic S-acid.

Molecular Properties

Compound Name[2-(6-oxo-1H-pyridazin-3-yl)-5-phenylphenyl]carbamothioic S-acid
PubChem CID88725857
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name[2-(6-oxo-1H-pyridazin-3-yl)-5-phenylphenyl]carbamothioic S-acid
SMILESO=C(S)Nc1cc(-c2ccccc2)ccc1-c1ccc(=O)[nH]n1
InChIInChI=1S/C17H13N3O2S/c21-16-9-8-14(19-20-16)13-7-6-12(10-15(13)18-17(22)23)11-4-2-1-3-5-11/h1-10H,(H,20,21)(H2,18,22,23)
InChIKeyJFTPIIOUXQIECT-UHFFFAOYSA-N
XLogP3.57
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(6-oxo-1H-pyridazin-3-yl)-5-phenylphenyl]carbamothioic S-acid?
The IUPAC name of [2-(6-oxo-1H-pyridazin-3-yl)-5-phenylphenyl]carbamothioic S-acid (CID 88725857) is [2-(6-oxo-1H-pyridazin-3-yl)-5-phenylphenyl]carbamothioic S-acid.
What is the SMILES notation for [2-(6-oxo-1H-pyridazin-3-yl)-5-phenylphenyl]carbamothioic S-acid?
The canonical SMILES for [2-(6-oxo-1H-pyridazin-3-yl)-5-phenylphenyl]carbamothioic S-acid is O=C(S)Nc1cc(-c2ccccc2)ccc1-c1ccc(=O)[nH]n1.
What is the InChIKey of [2-(6-oxo-1H-pyridazin-3-yl)-5-phenylphenyl]carbamothioic S-acid?
The InChIKey is JFTPIIOUXQIECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c21-16-9-8-14(19-20-16)13-7-6-12(10-15(13)18-17(22)23)11-4-2-1-3-5-11/h1-10H,(H,20,21)(H2,18,22,23).
What are the key properties of [2-(6-oxo-1H-pyridazin-3-yl)-5-phenylphenyl]carbamothioic S-acid?
[2-(6-oxo-1H-pyridazin-3-yl)-5-phenylphenyl]carbamothioic S-acid has a molecular weight of 323.38 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-oxo-1H-pyridazin-3-yl)-5-phenylphenyl]carbamothioic S-acid is sourced from PubChem (CID 88725857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).