1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid

C25H22N6O2S4 — CID 118428602

IUPAC1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid
SMILESO=C(NCCCNC(=O)c1ccc(-n2ccnc2C(=S)S)cc1)c1ccc(-n2ccnc2C(=S)S)cc1
InChIInChI=1S/C25H22N6O2S4/c32-22(16-2-6-18(7-3-16)30-14-12-26-20(30)24(34)35)28-10-1-11-29-23(33)17-4-8-19(9-5-17)31-15-13-27-21(31)25(36)37/h2-9,12-15H,1,10-11H2,(H,28,32)(H,29,33)(H,34,35)(H,36,37)
InChIKeyXFOKWPMEBOIQBK-UHFFFAOYSA-N
MW566.76 g/mol
LogP3.82
Rot. Bonds10

About 1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid

1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid (PubChem CID 118428602) has the molecular formula C25H22N6O2S4 and a molecular weight of 566.76 g/mol. Its IUPAC name is 1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid.

Molecular Properties

Compound Name1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid
PubChem CID118428602
Molecular FormulaC25H22N6O2S4
Molecular Weight566.76 g/mol
Exact Mass566.07
IUPAC Name1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid
SMILESO=C(NCCCNC(=O)c1ccc(-n2ccnc2C(=S)S)cc1)c1ccc(-n2ccnc2C(=S)S)cc1
InChIInChI=1S/C25H22N6O2S4/c32-22(16-2-6-18(7-3-16)30-14-12-26-20(30)24(34)35)28-10-1-11-29-23(33)17-4-8-19(9-5-17)31-15-13-27-21(31)25(36)37/h2-9,12-15H,1,10-11H2,(H,28,32)(H,29,33)(H,34,35)(H,36,37)
InChIKeyXFOKWPMEBOIQBK-UHFFFAOYSA-N
XLogP3.82
TPSA93.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.76
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide
CID 78887793
N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082358
N-heptyl-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide
CID 18629794
N-[3-[(4-pyrrol-1-ylbenzoyl)amino]propyl]pyridine-3-carboxamide
CID 108926632
N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082361
N-[2-[[4-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]ethyl]furan-2-carboxamide
CID 55775678
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
N-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide
CID 95787672
N-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]pyridine-4-carboxamide
CID 108542296
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
N-hexyl-1-methylimidazole-2-carboxamide
CID 162400455
N-[3-(methylamino)propyl]-4-(tetrazol-1-yl)benzamide
CID 43600862

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid?
The IUPAC name of 1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid (CID 118428602) is 1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid.
What is the SMILES notation for 1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid?
The canonical SMILES for 1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid is O=C(NCCCNC(=O)c1ccc(-n2ccnc2C(=S)S)cc1)c1ccc(-n2ccnc2C(=S)S)cc1.
What is the InChIKey of 1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid?
The InChIKey is XFOKWPMEBOIQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S4/c32-22(16-2-6-18(7-3-16)30-14-12-26-20(30)24(34)35)28-10-1-11-29-23(33)17-4-8-19(9-5-17)31-15-13-27-21(31)25(36)37/h2-9,12-15H,1,10-11H2,(H,28,32)(H,29,33)(H,34,35)(H,36,37).
What are the key properties of 1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid?
1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid has a molecular weight of 566.76 g/mol, XLogP of 3.82, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid is sourced from PubChem (CID 118428602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).