9H-fluoren-9-ylmethyl N-[[6-carbamothioyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate

C36H33N3O3S — CID 22175953

About 9H-fluoren-9-ylmethyl N-[[6-carbamothioyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[6-carbamothioyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate (PubChem CID 22175953) has the molecular formula C36H33N3O3S and a molecular weight of 587.75 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[6-carbamothioyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[6-carbamothioyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
• PubChem CID: 22175953
• Molecular Formula: C36H33N3O3S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.22
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[6-carbamothioyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
• SMILES: CC(C)Cn1c(CNC(=O)OCC2c3ccccc3-c3ccccc32)c(-c2ccccc2)c2cc(C(N)=S)ccc2c1=O
• InChI: InChI=1S/C36H33N3O3S/c1-22(2)20-39-32(33(23-10-4-3-5-11-23)30-18-24(34(37)43)16-17-29(30)35(39)40)19-38-36(41)42-21-31-27-14-8-6-12-25(27)26-13-7-9-15-28(26)31/h3-18,22,31H,19-21H2,1-2H3,(H2,37,43)(H,38,41)
• InChIKey: ZZSHAKGTUVTAPL-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 86.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[6-carbamothioyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[6-carbamothioyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate (CID 22175953) is 9H-fluoren-9-ylmethyl N-[[6-carbamothioyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[6-carbamothioyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[6-carbamothioyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate is CC(C)Cn1c(CNC(=O)OCC2c3ccccc3-c3ccccc32)c(-c2ccccc2)c2cc(C(N)=S)ccc2c1=O.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[6-carbamothioyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate?

The InChIKey is ZZSHAKGTUVTAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O3S/c1-22(2)20-39-32(33(23-10-4-3-5-11-23)30-18-24(34(37)43)16-17-29(30)35(39)40)19-38-36(41)42-21-31-27-14-8-6-12-25(27)26-13-7-9-15-28(26)31/h3-18,22,31H,19-21H2,1-2H3,(H2,37,43)(H,38,41).

What are the key properties of 9H-fluoren-9-ylmethyl N-[[6-carbamothioyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate?

9H-fluoren-9-ylmethyl N-[[6-carbamothioyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate has a molecular weight of 587.75 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[[6-carbamothioyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 22175953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).