2-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate

C25H27Cl2N5O3S — CID 11613666

About 2-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate

2-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate (PubChem CID 11613666) has the molecular formula C25H27Cl2N5O3S and a molecular weight of 548.50 g/mol. Its IUPAC name is 2-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
• PubChem CID: 11613666
• Molecular Formula: C25H27Cl2N5O3S
• Molecular Weight: 548.50 g/mol
• Exact Mass: 547.12
• IUPAC Name: 2-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
• SMILES: CCN(CC)CCOC(=O)Nc1cc(N2C(=S)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)ccc1Cl
• InChI: InChI=1S/C25H27Cl2N5O3S/c1-5-30(6-2)11-12-35-23(34)29-21-14-18(9-10-19(21)26)32-24(36)31(22(33)25(32,3)4)17-8-7-16(15-28)20(27)13-17/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,29,34)
• InChIKey: RHPJIGYWQHYRGM-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.50
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?

The IUPAC name of 2-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate (CID 11613666) is 2-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate.

What is the SMILES notation for 2-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?

The canonical SMILES for 2-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate is CCN(CC)CCOC(=O)Nc1cc(N2C(=S)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)ccc1Cl.

What is the InChIKey of 2-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?

The InChIKey is RHPJIGYWQHYRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O3S/c1-5-30(6-2)11-12-35-23(34)29-21-14-18(9-10-19(21)26)32-24(36)31(22(33)25(32,3)4)17-8-7-16(15-28)20(27)13-17/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,29,34).

What are the key properties of 2-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?

2-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate has a molecular weight of 548.50 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 11613666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).