1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione

C12H11N5O2S — CID 21493035

IUPAC1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione
SMILESCn1c([N+](=O)[O-])cnc1-n1c(=S)n(C)c2ccccc21
InChIInChI=1S/C12H11N5O2S/c1-14-8-5-3-4-6-9(8)16(12(14)20)11-13-7-10(15(11)2)17(18)19/h3-7H,1-2H3
InChIKeyVNXULJZVPZTOPK-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.34
Rot. Bonds2

About 1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione

1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione (PubChem CID 21493035) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione.

Molecular Properties

Compound Name1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione
PubChem CID21493035
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Name1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione
SMILESCn1c([N+](=O)[O-])cnc1-n1c(=S)n(C)c2ccccc21
InChIInChI=1S/C12H11N5O2S/c1-14-8-5-3-4-6-9(8)16(12(14)20)11-13-7-10(15(11)2)17(18)19/h3-7H,1-2H3
InChIKeyVNXULJZVPZTOPK-UHFFFAOYSA-N
XLogP2.34
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.34
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(1-methyl-5-nitroimidazol-2-yl)pyridine;vanadium;trichloride
CID 173244562
2-(iodomethyl)-1-methyl-5-nitroimidazole
CID 54503644
2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole
CID 6444230
1-methyl-5-nitroimidazole-2-carbonyl bromide
CID 54569789
2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole
CID 135133659
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CID 21404665
1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride
CID 70636535
4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione
CID 10037941
2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfonyl]pyridine
CID 22394128
2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline
CID 102057130
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
CID 134326780
1-methyl-5-nitro-2-(5-nitrofuran-2-yl)imidazole
CID 14469464

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione?
The IUPAC name of 1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione (CID 21493035) is 1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione.
What is the SMILES notation for 1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione?
The canonical SMILES for 1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione is Cn1c([N+](=O)[O-])cnc1-n1c(=S)n(C)c2ccccc21.
What is the InChIKey of 1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione?
The InChIKey is VNXULJZVPZTOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c1-14-8-5-3-4-6-9(8)16(12(14)20)11-13-7-10(15(11)2)17(18)19/h3-7H,1-2H3.
What are the key properties of 1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione?
1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione has a molecular weight of 289.32 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione is sourced from PubChem (CID 21493035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).