1-(2,4-dinitrophenyl)sulfanylbenzimidazole

C13H8N4O4S — CID 86169122

IUPAC1-(2,4-dinitrophenyl)sulfanylbenzimidazole
SMILESO=[N+]([O-])c1ccc(Sn2cnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8N4O4S/c18-16(19)9-5-6-13(12(7-9)17(20)21)22-15-8-14-10-3-1-2-4-11(10)15/h1-8H
InChIKeyMLHPLCBFPWUARM-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.41
Rot. Bonds4

About 1-(2,4-dinitrophenyl)sulfanylbenzimidazole

1-(2,4-dinitrophenyl)sulfanylbenzimidazole (PubChem CID 86169122) has the molecular formula C13H8N4O4S and a molecular weight of 316.30 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)sulfanylbenzimidazole.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)sulfanylbenzimidazole
PubChem CID86169122
Molecular FormulaC13H8N4O4S
Molecular Weight316.30 g/mol
Exact Mass316.03
IUPAC Name1-(2,4-dinitrophenyl)sulfanylbenzimidazole
SMILESO=[N+]([O-])c1ccc(Sn2cnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8N4O4S/c18-16(19)9-5-6-13(12(7-9)17(20)21)22-15-8-14-10-3-1-2-4-11(10)15/h1-8H
InChIKeyMLHPLCBFPWUARM-UHFFFAOYSA-N
XLogP3.41
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2,4-dinitrophenyl)sulfanylbenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole
CID 71328428
(6-nitrobenzimidazol-1-yl) thiohypofluorite
CID 170769369
benzimidazol-1-amine;2,4,6-trinitrophenol
CID 71346533
2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine
CID 56691356
1-phenylsulfanylbenzimidazole
CID 13096820
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
1-(2,6-difluoro-4-nitrophenyl)benzimidazole
CID 103828373
1-hydroxy-6-nitrobenzimidazole;hydrochloride
CID 14062559
N-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35983676
1-(4-methylphenyl)sulfanylbenzimidazole
CID 174957197
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
5-(benzimidazol-1-yl)-2-nitroaniline
CID 10354943

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)sulfanylbenzimidazole?
The IUPAC name of 1-(2,4-dinitrophenyl)sulfanylbenzimidazole (CID 86169122) is 1-(2,4-dinitrophenyl)sulfanylbenzimidazole.
What is the SMILES notation for 1-(2,4-dinitrophenyl)sulfanylbenzimidazole?
The canonical SMILES for 1-(2,4-dinitrophenyl)sulfanylbenzimidazole is O=[N+]([O-])c1ccc(Sn2cnc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitrophenyl)sulfanylbenzimidazole?
The InChIKey is MLHPLCBFPWUARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4S/c18-16(19)9-5-6-13(12(7-9)17(20)21)22-15-8-14-10-3-1-2-4-11(10)15/h1-8H.
What are the key properties of 1-(2,4-dinitrophenyl)sulfanylbenzimidazole?
1-(2,4-dinitrophenyl)sulfanylbenzimidazole has a molecular weight of 316.30 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)sulfanylbenzimidazole is sourced from PubChem (CID 86169122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).