ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C28H36N4O4S3 — CID 10348372

IUPACethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=S)NCCC)cc1
InChIInChI=1S/C28H36N4O4S3/c1-5-8-13-24-30-26(38-4)25(27(33)36-7-3)32(24)19-20-14-16-21(17-15-20)22-11-9-10-12-23(22)39(34,35)31-28(37)29-18-6-2/h9-12,14-17H,5-8,13,18-19H2,1-4H3,(H2,29,31,37)
InChIKeyHAUXDSWNMLVHAV-UHFFFAOYSA-N
MW588.82 g/mol
LogP5.40
Rot. Bonds13

About ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate

ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 10348372) has the molecular formula C28H36N4O4S3 and a molecular weight of 588.82 g/mol. Its IUPAC name is ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
PubChem CID10348372
Molecular FormulaC28H36N4O4S3
Molecular Weight588.82 g/mol
Exact Mass588.19
IUPAC Nameethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=S)NCCC)cc1
InChIInChI=1S/C28H36N4O4S3/c1-5-8-13-24-30-26(38-4)25(27(33)36-7-3)32(24)19-20-14-16-21(17-15-20)22-11-9-10-12-23(22)39(34,35)31-28(37)29-18-6-2/h9-12,14-17H,5-8,13,18-19H2,1-4H3,(H2,29,31,37)
InChIKeyHAUXDSWNMLVHAV-UHFFFAOYSA-N
XLogP5.40
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.82
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11813838
1-[2-[4-[(5-acetyl-2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 67559771
2-[2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazol-4-yl]prop-2-enoic acid
CID 139747846
methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate
CID 10483924
ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10099246
dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11585346
2-butyl-5-phenylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10461320
2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid
CID 86754743
ethyl 2-butyl-3-[[4-[5-[(E)-dimethylaminomethylideneamino]sulfonyl-2-methylphenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
CID 18400085
2-butyl-5-methylsulfinyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10325487
2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylsulfanylimidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 10095057
1-[2-[4-[(2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 10028954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 10348372) is ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=S)NCCC)cc1.
What is the InChIKey of ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is HAUXDSWNMLVHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S3/c1-5-8-13-24-30-26(38-4)25(27(33)36-7-3)32(24)19-20-14-16-21(17-15-20)22-11-9-10-12-23(22)39(34,35)31-28(37)29-18-6-2/h9-12,14-17H,5-8,13,18-19H2,1-4H3,(H2,29,31,37).
What are the key properties of ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 588.82 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 10348372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).