4-(4-nitrophenyl)-1,3-dihydroimidazole-2-thione

C9H7N3O2S — CID 4275980

IUPAC4-(4-nitrophenyl)-1,3-dihydroimidazole-2-thione
SMILESO=[N+]([O-])c1ccc(-c2c[nH]c(=S)[nH]2)cc1
InChIInChI=1S/C9H7N3O2S/c13-12(14)7-3-1-6(2-4-7)8-5-10-9(15)11-8/h1-5H,(H2,10,11,15)
InChIKeyVTJUTVFOBSHNSS-UHFFFAOYSA-N
MW221.24 g/mol
LogP2.65
Rot. Bonds2

About 4-(4-nitrophenyl)-1,3-dihydroimidazole-2-thione

4-(4-nitrophenyl)-1,3-dihydroimidazole-2-thione (PubChem CID 4275980) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-(4-nitrophenyl)-1,3-dihydroimidazole-2-thione
PubChem CID4275980
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Name4-(4-nitrophenyl)-1,3-dihydroimidazole-2-thione
SMILESO=[N+]([O-])c1ccc(-c2c[nH]c(=S)[nH]2)cc1
InChIInChI=1S/C9H7N3O2S/c13-12(14)7-3-1-6(2-4-7)8-5-10-9(15)11-8/h1-5H,(H2,10,11,15)
InChIKeyVTJUTVFOBSHNSS-UHFFFAOYSA-N
XLogP2.65
TPSA74.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(4-Nitrophenyl)-pyrrolidin-1-ylmethanethione
CID 831466
Benzenemethanamine, 4-nitro-N-propyl-, hydrochloride (1:1)
CID 109563
3-(2-fluorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
CID 4105386
((4-Nitrophenyl)amino)((2-phenylethyl)amino)methane-1-thione
CID 4303460
5-(4-nitrophenyl)-3-phenyl-1H-imidazole-2-thione
CID 4737320
1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-(4-nitrophenyl)ethyl]thiourea
CID 44294157
1-(4-ethylphenyl)-4-(4-nitrophenyl)-1H-imidazole-2-thiol
CID 719475
1-Butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
5-(3-nitrophenyl)-3-phenyl-1H-imidazole-2-thione
CID 3482844
1-(3-methylphenyl)-4-(4-nitrophenyl)-1,3-dihydro-2H-imidazole-2-thione
CID 4737322
N-allyl-N'-(4-methyl-2-nitrophenyl)thiourea
CID 2956489
N-methyl-1-(4-nitrophenyl)methanamine
CID 409440

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-(4-nitrophenyl)-1,3-dihydroimidazole-2-thione (CID 4275980) is 4-(4-nitrophenyl)-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-(4-nitrophenyl)-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-(4-nitrophenyl)-1,3-dihydroimidazole-2-thione is O=[N+]([O-])c1ccc(-c2c[nH]c(=S)[nH]2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-1,3-dihydroimidazole-2-thione?
The InChIKey is VTJUTVFOBSHNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c13-12(14)7-3-1-6(2-4-7)8-5-10-9(15)11-8/h1-5H,(H2,10,11,15).
What are the key properties of 4-(4-nitrophenyl)-1,3-dihydroimidazole-2-thione?
4-(4-nitrophenyl)-1,3-dihydroimidazole-2-thione has a molecular weight of 221.24 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 4275980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).