3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione

C21H15N3O2S — CID 23629013

IUPAC3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione
SMILESO=[N+]([O-])c1ccc(-n2c(-c3ccccc3)c(-c3ccccc3)[nH]c2=S)cc1
InChIInChI=1S/C21H15N3O2S/c25-24(26)18-13-11-17(12-14-18)23-20(16-9-5-2-6-10-16)19(22-21(23)27)15-7-3-1-4-8-15/h1-14H,(H,22,27)
InChIKeyYWBFQDCMFOESRZ-UHFFFAOYSA-N
MW373.44 g/mol
LogP5.78
Rot. Bonds4

About 3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione

3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione (PubChem CID 23629013) has the molecular formula C21H15N3O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione
PubChem CID23629013
Molecular FormulaC21H15N3O2S
Molecular Weight373.44 g/mol
Exact Mass373.09
IUPAC Name3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione
SMILESO=[N+]([O-])c1ccc(-n2c(-c3ccccc3)c(-c3ccccc3)[nH]c2=S)cc1
InChIInChI=1S/C21H15N3O2S/c25-24(26)18-13-11-17(12-14-18)23-20(16-9-5-2-6-10-16)19(22-21(23)27)15-7-3-1-4-8-15/h1-14H,(H,22,27)
InChIKeyYWBFQDCMFOESRZ-UHFFFAOYSA-N
XLogP5.78
TPSA63.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.44
LogP ≤ 55.78
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,4,5-triphenyl-1H-imidazole-2-thione
CID 807387
3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione
CID 141497770
(5Z)-5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2180029
3-(4-nitrophenyl)-2-phenylquinazolin-4-one
CID 921318
1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
CID 59515058
N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine
CID 94845742
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 135420019
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
1-(4-nitrophenyl)-2-phenylquinolin-4-one
CID 44632197
2-(4-nitrophenyl)-5-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one
CID 3109396
3-[(E)-(4-nitrophenyl)methylideneamino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 46237860

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione (CID 23629013) is 3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione is O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)c(-c3ccccc3)[nH]c2=S)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione?
The InChIKey is YWBFQDCMFOESRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S/c25-24(26)18-13-11-17(12-14-18)23-20(16-9-5-2-6-10-16)19(22-21(23)27)15-7-3-1-4-8-15/h1-14H,(H,22,27).
What are the key properties of 3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione?
3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione has a molecular weight of 373.44 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione is sourced from PubChem (CID 23629013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).