O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate

C25H31NO2S — CID 10409258

About O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate

O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate (PubChem CID 10409258) has the molecular formula C25H31NO2S and a molecular weight of 409.60 g/mol. Its IUPAC name is O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

• Compound Name: O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate
• PubChem CID: 10409258
• Molecular Formula: C25H31NO2S
• Molecular Weight: 409.60 g/mol
• Exact Mass: 409.21
• IUPAC Name: O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate
• SMILES: Cc1cc2c(cc1C(=O)c1ccc(OC(=S)N(C)C)cc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C25H31NO2S/c1-16-14-20-21(25(4,5)13-12-24(20,2)3)15-19(16)22(27)17-8-10-18(11-9-17)28-23(29)26(6)7/h8-11,14-15H,12-13H2,1-7H3
• InChIKey: UWGNZOCMOCFNJA-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.60
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate?

The IUPAC name of O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate (CID 10409258) is O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate.

What is the SMILES notation for O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate?

The canonical SMILES for O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate is Cc1cc2c(cc1C(=O)c1ccc(OC(=S)N(C)C)cc1)C(C)(C)CCC2(C)C.

What is the InChIKey of O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate?

The InChIKey is UWGNZOCMOCFNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2S/c1-16-14-20-21(25(4,5)13-12-24(20,2)3)15-19(16)22(27)17-8-10-18(11-9-17)28-23(29)26(6)7/h8-11,14-15H,12-13H2,1-7H3.

What are the key properties of O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate?

O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate has a molecular weight of 409.60 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 10409258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).