N-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide

C20H18Cl2N4O3S — CID 19584955

IUPACN-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide
SMILESCNC(=O)CC1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2N4O3S/c1-23-17(27)10-16-19(29)25(11-12-5-3-2-4-6-12)20(30)26(16)24-18(28)14-8-7-13(21)9-15(14)22/h2-9,16H,10-11H2,1H3,(H,23,27)(H,24,28)
InChIKeyVETPJXQGOJYHFX-UHFFFAOYSA-N
MW465.36 g/mol
LogP2.77
Rot. Bonds6

About N-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide

N-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide (PubChem CID 19584955) has the molecular formula C20H18Cl2N4O3S and a molecular weight of 465.36 g/mol. Its IUPAC name is N-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide
PubChem CID19584955
Molecular FormulaC20H18Cl2N4O3S
Molecular Weight465.36 g/mol
Exact Mass464.05
IUPAC NameN-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide
SMILESCNC(=O)CC1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2N4O3S/c1-23-17(27)10-16-19(29)25(11-12-5-3-2-4-6-12)20(30)26(16)24-18(28)14-8-7-13(21)9-15(14)22/h2-9,16H,10-11H2,1H3,(H,23,27)(H,24,28)
InChIKeyVETPJXQGOJYHFX-UHFFFAOYSA-N
XLogP2.77
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 19585042
N-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 25405501
N-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4689465
N-[3-ethyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide
CID 19584922
N-[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 2892403
N-[3-ethyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3,5-dimethoxybenzamide
CID 19584953
4-bromo-N-[(5R)-3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 26802105
2-[(4S)-1-benzyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide
CID 25305135
N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 1206400
methyl 4-[[2-[1-benzyl-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4140240
ethyl N-[5-[2-(methylamino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]carbamate
CID 24797225
4-bromo-N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 3263791

Frequently Asked Questions

What is the IUPAC name of N-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide (CID 19584955) is N-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide is CNC(=O)CC1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide?
The InChIKey is VETPJXQGOJYHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O3S/c1-23-17(27)10-16-19(29)25(11-12-5-3-2-4-6-12)20(30)26(16)24-18(28)14-8-7-13(21)9-15(14)22/h2-9,16H,10-11H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide?
N-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide has a molecular weight of 465.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 19584955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).