N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

C22H20Cl3N3O2S — CID 4140238

IUPACN-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESO=C(CC1C(=O)N(C2CC2)C(=S)N1CCc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1
InChIInChI=1S/C22H20Cl3N3O2S/c23-14-2-1-3-16(10-14)26-20(29)12-19-21(30)28(17-6-7-17)22(31)27(19)9-8-13-4-5-15(24)11-18(13)25/h1-5,10-11,17,19H,6-9,12H2,(H,26,29)
InChIKeyLWMPURZOGPYUSJ-UHFFFAOYSA-N
MW496.85 g/mol
LogP5.18
Rot. Bonds7

About N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 4140238) has the molecular formula C22H20Cl3N3O2S and a molecular weight of 496.85 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
PubChem CID4140238
Molecular FormulaC22H20Cl3N3O2S
Molecular Weight496.85 g/mol
Exact Mass495.03
IUPAC NameN-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESO=C(CC1C(=O)N(C2CC2)C(=S)N1CCc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1
InChIInChI=1S/C22H20Cl3N3O2S/c23-14-2-1-3-16(10-14)26-20(29)12-19-21(30)28(17-6-7-17)22(31)27(19)9-8-13-4-5-15(24)11-18(13)25/h1-5,10-11,17,19H,6-9,12H2,(H,26,29)
InChIKeyLWMPURZOGPYUSJ-UHFFFAOYSA-N
XLogP5.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.85
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 4140238) is N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is O=C(CC1C(=O)N(C2CC2)C(=S)N1CCc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The InChIKey is LWMPURZOGPYUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N3O2S/c23-14-2-1-3-16(10-14)26-20(29)12-19-21(30)28(17-6-7-17)22(31)27(19)9-8-13-4-5-15(24)11-18(13)25/h1-5,10-11,17,19H,6-9,12H2,(H,26,29).
What are the key properties of N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 496.85 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[1-cyclopropyl-3-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 4140238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).