1-methyl-5-(3-nitrophenyl)-2,3-diphenylimidazol-1-ium-4-thiol

C22H18N3O2S+ — CID 102338683

IUPAC1-methyl-5-(3-nitrophenyl)-2,3-diphenylimidazol-1-ium-4-thiol
SMILESC[n+]1c(-c2cccc([N+](=O)[O-])c2)c(S)n(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H17N3O2S/c1-23-20(17-11-8-14-19(15-17)25(26)27)22(28)24(18-12-6-3-7-13-18)21(23)16-9-4-2-5-10-16/h2-15H,1H3/p+1
InChIKeyZUQNBYAKESPXIT-UHFFFAOYSA-O
MW388.47 g/mol
LogP4.83
Rot. Bonds4

About 1-methyl-5-(3-nitrophenyl)-2,3-diphenylimidazol-1-ium-4-thiol

1-methyl-5-(3-nitrophenyl)-2,3-diphenylimidazol-1-ium-4-thiol (PubChem CID 102338683) has the molecular formula C22H18N3O2S+ and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-methyl-5-(3-nitrophenyl)-2,3-diphenylimidazol-1-ium-4-thiol.

Molecular Properties

Compound Name1-methyl-5-(3-nitrophenyl)-2,3-diphenylimidazol-1-ium-4-thiol
PubChem CID102338683
Molecular FormulaC22H18N3O2S+
Molecular Weight388.47 g/mol
Exact Mass388.11
IUPAC Name1-methyl-5-(3-nitrophenyl)-2,3-diphenylimidazol-1-ium-4-thiol
SMILESC[n+]1c(-c2cccc([N+](=O)[O-])c2)c(S)n(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H17N3O2S/c1-23-20(17-11-8-14-19(15-17)25(26)27)22(28)24(18-12-6-3-7-13-18)21(23)16-9-4-2-5-10-16/h2-15H,1H3/p+1
InChIKeyZUQNBYAKESPXIT-UHFFFAOYSA-O
XLogP4.83
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-1-methyl-5-(3-nitrophenyl)-3-phenylimidazol-1-ium-4-thiolate
CID 102338674
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 135062809
10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide
CID 164611367
formic acid;1-nitro-3-phenylbenzene
CID 158057338
CID 66849213
CID 66849213
3-nitro-9-phenylcarbazole;9-phenylcarbazole
CID 159323942
1-(3-nitrophenyl)-9-phenylcarbazol-3-amine
CID 146318710
5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate
CID 177491964
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(3-nitrophenyl)-2,3-diphenylimidazol-1-ium-4-thiol?
The IUPAC name of 1-methyl-5-(3-nitrophenyl)-2,3-diphenylimidazol-1-ium-4-thiol (CID 102338683) is 1-methyl-5-(3-nitrophenyl)-2,3-diphenylimidazol-1-ium-4-thiol.
What is the SMILES notation for 1-methyl-5-(3-nitrophenyl)-2,3-diphenylimidazol-1-ium-4-thiol?
The canonical SMILES for 1-methyl-5-(3-nitrophenyl)-2,3-diphenylimidazol-1-ium-4-thiol is C[n+]1c(-c2cccc([N+](=O)[O-])c2)c(S)n(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-methyl-5-(3-nitrophenyl)-2,3-diphenylimidazol-1-ium-4-thiol?
The InChIKey is ZUQNBYAKESPXIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17N3O2S/c1-23-20(17-11-8-14-19(15-17)25(26)27)22(28)24(18-12-6-3-7-13-18)21(23)16-9-4-2-5-10-16/h2-15H,1H3/p+1.
What are the key properties of 1-methyl-5-(3-nitrophenyl)-2,3-diphenylimidazol-1-ium-4-thiol?
1-methyl-5-(3-nitrophenyl)-2,3-diphenylimidazol-1-ium-4-thiol has a molecular weight of 388.47 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(3-nitrophenyl)-2,3-diphenylimidazol-1-ium-4-thiol is sourced from PubChem (CID 102338683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).