2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole

C14H10N4O4S — CID 154638956

IUPAC2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole
SMILESCSc1ccc(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C14H10N4O4S/c1-23-9-4-2-8(3-5-9)14-15-10-6-12(17(19)20)13(18(21)22)7-11(10)16-14/h2-7H,1H3,(H,15,16)
InChIKeyAQDRCORFQITMRO-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.77
Rot. Bonds4

About 2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole

2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole (PubChem CID 154638956) has the molecular formula C14H10N4O4S and a molecular weight of 330.33 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole
PubChem CID154638956
Molecular FormulaC14H10N4O4S
Molecular Weight330.33 g/mol
Exact Mass330.04
IUPAC Name2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole
SMILESCSc1ccc(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C14H10N4O4S/c1-23-9-4-2-8(3-5-9)14-15-10-6-12(17(19)20)13(18(21)22)7-11(10)16-14/h2-7H,1H3,(H,15,16)
InChIKeyAQDRCORFQITMRO-UHFFFAOYSA-N
XLogP3.77
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2-(4-methylsulfanylphenyl)-1H-benzimidazole
CID 112730258
5-ethyl-2-(6-methyl-3-pyridinyl)-6-nitro-1H-benzimidazole
CID 144744753
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
2,6-bis(4-methylphenyl)-3,5-dihydroimidazo[4,5-f]benzimidazole
CID 59482293
8-(4-methylsulfanylphenyl)-7H-purine
CID 114402617
2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole
CID 168555541
propan-2-yl 3-(5-chloro-6-nitro-1H-benzimidazol-2-yl)benzoate
CID 135448628
4-(1H-benzimidazol-2-yl)-2-nitrophenol
CID 135696400
4-hydroxy-2-(4-methylsulfanylphenyl)-1H-pyrimidin-6-one
CID 63612263
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686918

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole?
The IUPAC name of 2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole (CID 154638956) is 2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole is CSc1ccc(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole?
The InChIKey is AQDRCORFQITMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4S/c1-23-9-4-2-8(3-5-9)14-15-10-6-12(17(19)20)13(18(21)22)7-11(10)16-14/h2-7H,1H3,(H,15,16).
What are the key properties of 2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole?
2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole has a molecular weight of 330.33 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole is sourced from PubChem (CID 154638956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).