methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate

C28H22N4OS — CID 170857935

About methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate

methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate (PubChem CID 170857935) has the molecular formula C28H22N4OS and a molecular weight of 462.58 g/mol. Its IUPAC name is methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate.

Molecular Properties

• Compound Name: methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate
• PubChem CID: 170857935
• Molecular Formula: C28H22N4OS
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.15
• IUPAC Name: methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate
• SMILES: CS/C(=N\c1ccccc1)C(C#N)C(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2
• InChI: InChI=1S/C28H22N4OS/c1-34-28(30-20-11-4-2-5-12-20)24(18-29)27(33)25-23-17-16-19-10-8-9-15-22(19)26(23)32(31-25)21-13-6-3-7-14-21/h2-15,24H,16-17H2,1H3/b30-28-
• InChIKey: QIASFCCSHCNVQM-HYOGKJQXSA-N
• XLogP: 6.05
• TPSA: 71.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate?

The IUPAC name of methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate (CID 170857935) is methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate.

What is the SMILES notation for methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate?

The canonical SMILES for methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate is CS/C(=N\c1ccccc1)C(C#N)C(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2.

What is the InChIKey of methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate?

The InChIKey is QIASFCCSHCNVQM-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H22N4OS/c1-34-28(30-20-11-4-2-5-12-20)24(18-29)27(33)25-23-17-16-19-10-8-9-15-22(19)26(23)32(31-25)21-13-6-3-7-14-21/h2-15,24H,16-17H2,1H3/b30-28-.

What are the key properties of methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate?

methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate has a molecular weight of 462.58 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate is sourced from PubChem (CID 170857935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).