(4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid

C18H16ClN3O2S — CID 88735059

IUPAC(4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid
SMILESCC1CC(=O)NN=C1c1ccc(N(C(=O)S)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H16ClN3O2S/c1-11-10-16(23)20-21-17(11)12-2-6-14(7-3-12)22(18(24)25)15-8-4-13(19)5-9-15/h2-9,11H,10H2,1H3,(H,20,23)(H,24,25)
InChIKeyZQOOEGPXZIHPNB-UHFFFAOYSA-N
MW373.87 g/mol
LogP4.39
Rot. Bonds3

About (4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid

(4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid (PubChem CID 88735059) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid
PubChem CID88735059
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name(4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid
SMILESCC1CC(=O)NN=C1c1ccc(N(C(=O)S)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H16ClN3O2S/c1-11-10-16(23)20-21-17(11)12-2-6-14(7-3-12)22(18(24)25)15-8-4-13(19)5-9-15/h2-9,11H,10H2,1H3,(H,20,23)(H,24,25)
InChIKeyZQOOEGPXZIHPNB-UHFFFAOYSA-N
XLogP4.39
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.39
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'}

Analyze (4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid?
The IUPAC name of (4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid (CID 88735059) is (4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid.
What is the SMILES notation for (4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid?
The canonical SMILES for (4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid is CC1CC(=O)NN=C1c1ccc(N(C(=O)S)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid?
The InChIKey is ZQOOEGPXZIHPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-11-10-16(23)20-21-17(11)12-2-6-14(7-3-12)22(18(24)25)15-8-4-13(19)5-9-15/h2-9,11H,10H2,1H3,(H,20,23)(H,24,25).
What are the key properties of (4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid?
(4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid has a molecular weight of 373.87 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid is sourced from PubChem (CID 88735059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).