(4-nitrophenyl)-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid

C17H12N4O4S — CID 88725675

IUPAC(4-nitrophenyl)-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid
SMILESO=C(S)N(c1ccc(-c2ccc(=O)[nH]n2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N4O4S/c22-16-10-9-15(18-19-16)11-1-3-12(4-2-11)20(17(23)26)13-5-7-14(8-6-13)21(24)25/h1-10H,(H,19,22)(H,23,26)
InChIKeyBASYLJVKKYZMDQ-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.53
Rot. Bonds4

About (4-nitrophenyl)-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid

(4-nitrophenyl)-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid (PubChem CID 88725675) has the molecular formula C17H12N4O4S and a molecular weight of 368.37 g/mol. Its IUPAC name is (4-nitrophenyl)-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid.

Molecular Properties

Compound Name(4-nitrophenyl)-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid
PubChem CID88725675
Molecular FormulaC17H12N4O4S
Molecular Weight368.37 g/mol
Exact Mass368.06
IUPAC Name(4-nitrophenyl)-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid
SMILESO=C(S)N(c1ccc(-c2ccc(=O)[nH]n2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N4O4S/c22-16-10-9-15(18-19-16)11-1-3-12(4-2-11)20(17(23)26)13-5-7-14(8-6-13)21(24)25/h1-10H,(H,19,22)(H,23,26)
InChIKeyBASYLJVKKYZMDQ-UHFFFAOYSA-N
XLogP3.53
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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 (4-nitrophenyl)-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid?
The IUPAC name of (4-nitrophenyl)-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid (CID 88725675) is (4-nitrophenyl)-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid.
What is the SMILES notation for (4-nitrophenyl)-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid?
The canonical SMILES for (4-nitrophenyl)-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid is O=C(S)N(c1ccc(-c2ccc(=O)[nH]n2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid?
The InChIKey is BASYLJVKKYZMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4S/c22-16-10-9-15(18-19-16)11-1-3-12(4-2-11)20(17(23)26)13-5-7-14(8-6-13)21(24)25/h1-10H,(H,19,22)(H,23,26).
What are the key properties of (4-nitrophenyl)-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid?
(4-nitrophenyl)-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid has a molecular weight of 368.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid is sourced from PubChem (CID 88725675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).