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

C19H14F3N3O2S — CID 88724871

IUPAC[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]carbamothioic S-acid
SMILESO=C(S)N(Cc1cccc(C(F)(F)F)c1)c1ccc(-c2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C19H14F3N3O2S/c20-19(21,22)14-3-1-2-12(10-14)11-25(18(27)28)15-6-4-13(5-7-15)16-8-9-17(26)24-23-16/h1-10H,11H2,(H,24,26)(H,27,28)
InChIKeyWRCNTKILTDAVSM-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.51
Rot. Bonds4

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

[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]carbamothioic S-acid (PubChem CID 88724871) has the molecular formula C19H14F3N3O2S and a molecular weight of 405.40 g/mol. Its IUPAC name is [4-(6-oxo-1H-pyridazin-3-yl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]carbamothioic S-acid.

Molecular Properties

Compound Name[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]carbamothioic S-acid
PubChem CID88724871
Molecular FormulaC19H14F3N3O2S
Molecular Weight405.40 g/mol
Exact Mass405.08
IUPAC Name[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]carbamothioic S-acid
SMILESO=C(S)N(Cc1cccc(C(F)(F)F)c1)c1ccc(-c2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C19H14F3N3O2S/c20-19(21,22)14-3-1-2-12(10-14)11-25(18(27)28)15-6-4-13(5-7-15)16-8-9-17(26)24-23-16/h1-10H,11H2,(H,24,26)(H,27,28)
InChIKeyWRCNTKILTDAVSM-UHFFFAOYSA-N
XLogP4.51
TPSA66.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.51
H-Bond Donors ≤ 52
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 [4-(6-oxo-1H-pyridazin-3-yl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]carbamothioic S-acid?
The IUPAC name of [4-(6-oxo-1H-pyridazin-3-yl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]carbamothioic S-acid (CID 88724871) is [4-(6-oxo-1H-pyridazin-3-yl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]carbamothioic S-acid.
What is the SMILES notation for [4-(6-oxo-1H-pyridazin-3-yl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]carbamothioic S-acid?
The canonical SMILES for [4-(6-oxo-1H-pyridazin-3-yl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]carbamothioic S-acid is O=C(S)N(Cc1cccc(C(F)(F)F)c1)c1ccc(-c2ccc(=O)[nH]n2)cc1.
What is the InChIKey of [4-(6-oxo-1H-pyridazin-3-yl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]carbamothioic S-acid?
The InChIKey is WRCNTKILTDAVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2S/c20-19(21,22)14-3-1-2-12(10-14)11-25(18(27)28)15-6-4-13(5-7-15)16-8-9-17(26)24-23-16/h1-10H,11H2,(H,24,26)(H,27,28).
What are the key properties of [4-(6-oxo-1H-pyridazin-3-yl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]carbamothioic S-acid?
[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]carbamothioic S-acid has a molecular weight of 405.40 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-oxo-1H-pyridazin-3-yl)phenyl]-[[3-(trifluoromethyl)phenyl]methyl]carbamothioic S-acid is sourced from PubChem (CID 88724871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).