5-nitro-1-sulfanylbenzimidazole

C7H5N3O2S — CID 22323469

IUPAC5-nitro-1-sulfanylbenzimidazole
SMILESO=[N+]([O-])c1ccc2c(c1)ncn2S
InChIInChI=1S/C7H5N3O2S/c11-10(12)5-1-2-7-6(3-5)8-4-9(7)13/h1-4,13H
InChIKeyKZQHUKANLOKRQK-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.64
Rot. Bonds1

About 5-nitro-1-sulfanylbenzimidazole

5-nitro-1-sulfanylbenzimidazole (PubChem CID 22323469) has the molecular formula C7H5N3O2S and a molecular weight of 195.20 g/mol. Its IUPAC name is 5-nitro-1-sulfanylbenzimidazole.

Molecular Properties

Compound Name5-nitro-1-sulfanylbenzimidazole
PubChem CID22323469
Molecular FormulaC7H5N3O2S
Molecular Weight195.20 g/mol
Exact Mass195.01
IUPAC Name5-nitro-1-sulfanylbenzimidazole
SMILESO=[N+]([O-])c1ccc2c(c1)ncn2S
InChIInChI=1S/C7H5N3O2S/c11-10(12)5-1-2-7-6(3-5)8-4-9(7)13/h1-4,13H
InChIKeyKZQHUKANLOKRQK-UHFFFAOYSA-N
XLogP1.64
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 171785152
2-chloro-5-nitrobenzotriazole
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(6-nitrobenzimidazol-1-yl) thiohypofluorite
CID 170769369
1-benzyl-6-nitroquinoxalin-2-one
CID 170748666
1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole
CID 846998
ethane;6-nitroquinoxaline
CID 143926485
5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol
CID 155541564
(1R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)ethanol
CID 676758
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
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5-nitro-1,3-benzoxazole
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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-sulfanylbenzimidazole?
The IUPAC name of 5-nitro-1-sulfanylbenzimidazole (CID 22323469) is 5-nitro-1-sulfanylbenzimidazole.
What is the SMILES notation for 5-nitro-1-sulfanylbenzimidazole?
The canonical SMILES for 5-nitro-1-sulfanylbenzimidazole is O=[N+]([O-])c1ccc2c(c1)ncn2S.
What is the InChIKey of 5-nitro-1-sulfanylbenzimidazole?
The InChIKey is KZQHUKANLOKRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2S/c11-10(12)5-1-2-7-6(3-5)8-4-9(7)13/h1-4,13H.
What are the key properties of 5-nitro-1-sulfanylbenzimidazole?
5-nitro-1-sulfanylbenzimidazole has a molecular weight of 195.20 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-sulfanylbenzimidazole is sourced from PubChem (CID 22323469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).