4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

C20H19BrN4O4S — CID 4609168

IUPAC4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCNC(=O)CC1C(=O)N(c2ccc(OC)cc2)C(=S)N1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN4O4S/c1-22-17(26)11-16-19(28)24(14-7-9-15(29-2)10-8-14)20(30)25(16)23-18(27)12-3-5-13(21)6-4-12/h3-10,16H,11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyLQHVLLHEDQJADM-UHFFFAOYSA-N
MW491.37 g/mol
LogP2.24
Rot. Bonds6

About 4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 4609168) has the molecular formula C20H19BrN4O4S and a molecular weight of 491.37 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
PubChem CID4609168
Molecular FormulaC20H19BrN4O4S
Molecular Weight491.37 g/mol
Exact Mass490.03
IUPAC Name4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCNC(=O)CC1C(=O)N(c2ccc(OC)cc2)C(=S)N1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN4O4S/c1-22-17(26)11-16-19(28)24(14-7-9-15(29-2)10-8-14)20(30)25(16)23-18(27)12-3-5-13(21)6-4-12/h3-10,16H,11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyLQHVLLHEDQJADM-UHFFFAOYSA-N
XLogP2.24
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1384931
N-[5-[2-(ethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4533086
4-methoxy-N-[3-(4-methoxyphenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4247232
4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 5235238
methyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 5079824
N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide
CID 4247107
N-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
CID 1348212
methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4518808
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide
CID 4649158
4-chloro-N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4577828
ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 1046466
4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 3343477

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The IUPAC name of 4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 4609168) is 4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The canonical SMILES for 4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is CNC(=O)CC1C(=O)N(c2ccc(OC)cc2)C(=S)N1NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The InChIKey is LQHVLLHEDQJADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4S/c1-22-17(26)11-16-19(28)24(14-7-9-15(29-2)10-8-14)20(30)25(16)23-18(27)12-3-5-13(21)6-4-12/h3-10,16H,11H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 491.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 4609168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).