2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole

C19H12BrN3O2S — CID 168555541

IUPAC2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(-c2nc3ccccc3[nH]2)ccc1Sc1ccc(Br)cc1
InChIInChI=1S/C19H12BrN3O2S/c20-13-6-8-14(9-7-13)26-18-10-5-12(11-17(18)23(24)25)19-21-15-3-1-2-4-16(15)22-19/h1-11H,(H,21,22)
InChIKeyUHTIKEWBXQCSGD-UHFFFAOYSA-N
MW426.30 g/mol
LogP6.05
Rot. Bonds4

About 2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole

2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole (PubChem CID 168555541) has the molecular formula C19H12BrN3O2S and a molecular weight of 426.30 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole
PubChem CID168555541
Molecular FormulaC19H12BrN3O2S
Molecular Weight426.30 g/mol
Exact Mass424.98
IUPAC Name2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(-c2nc3ccccc3[nH]2)ccc1Sc1ccc(Br)cc1
InChIInChI=1S/C19H12BrN3O2S/c20-13-6-8-14(9-7-13)26-18-10-5-12(11-17(18)23(24)25)19-21-15-3-1-2-4-16(15)22-19/h1-11H,(H,21,22)
InChIKeyUHTIKEWBXQCSGD-UHFFFAOYSA-N
XLogP6.05
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.30
LogP ≤ 56.05
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'}

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Related Compounds

4-(1H-benzimidazol-2-yl)-2-nitrophenol
CID 135696400
2-(6-bromonaphthalen-2-yl)-1H-benzimidazole
CID 115354152
2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole
CID 139201535
2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538737
disilver;tetrakis(2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole);dinitrate
CID 139201536
2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine
CID 57087221
2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole
CID 126201697
benzene-1,2-diamine;3-bromobenzaldehyde;2-(3-bromophenyl)-1H-benzimidazole;1,2-dinitrobenzene
CID 160994789
4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
CID 9283449
2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole
CID 168553604
N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
CID 4554300
2-(3-bromophenyl)-1H-benzimidazole;ethane
CID 143816010

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole (CID 168555541) is 2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole is O=[N+]([O-])c1cc(-c2nc3ccccc3[nH]2)ccc1Sc1ccc(Br)cc1.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole?
The InChIKey is UHTIKEWBXQCSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN3O2S/c20-13-6-8-14(9-7-13)26-18-10-5-12(11-17(18)23(24)25)19-21-15-3-1-2-4-16(15)22-19/h1-11H,(H,21,22).
What are the key properties of 2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole?
2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole has a molecular weight of 426.30 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole is sourced from PubChem (CID 168555541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).