tert-butyl N-[2-chloro-5-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate

C24H25ClN4O3S — CID 58553104

About tert-butyl N-[2-chloro-5-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate

tert-butyl N-[2-chloro-5-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate (PubChem CID 58553104) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-5-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-chloro-5-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
• PubChem CID: 58553104
• Molecular Formula: C24H25ClN4O3S
• Molecular Weight: 485.01 g/mol
• Exact Mass: 484.13
• IUPAC Name: tert-butyl N-[2-chloro-5-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
• SMILES: Cc1cc(N2C(=O)C(C)(C)N(c3ccc(Cl)c(NC(=O)OC(C)(C)C)c3)C2=S)ccc1C#N
• InChI: InChI=1S/C24H25ClN4O3S/c1-14-11-16(8-7-15(14)13-26)28-20(30)24(5,6)29(22(28)33)17-9-10-18(25)19(12-17)27-21(31)32-23(2,3)4/h7-12H,1-6H3,(H,27,31)
• InChIKey: MJGRQJCOKRCZIV-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.01
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
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 tert-butyl N-[2-chloro-5-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-chloro-5-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate (CID 58553104) is tert-butyl N-[2-chloro-5-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-chloro-5-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-chloro-5-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate is Cc1cc(N2C(=O)C(C)(C)N(c3ccc(Cl)c(NC(=O)OC(C)(C)C)c3)C2=S)ccc1C#N.

What is the InChIKey of tert-butyl N-[2-chloro-5-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?

The InChIKey is MJGRQJCOKRCZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-14-11-16(8-7-15(14)13-26)28-20(30)24(5,6)29(22(28)33)17-9-10-18(25)19(12-17)27-21(31)32-23(2,3)4/h7-12H,1-6H3,(H,27,31).

What are the key properties of tert-butyl N-[2-chloro-5-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?

tert-butyl N-[2-chloro-5-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate has a molecular weight of 485.01 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-chloro-5-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 58553104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).