2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole

C12H16N6O4S — CID 13376192

IUPAC2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1CCSCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C12H16N6O4S/c1-9-13-7-11(17(19)20)15(9)3-5-23-6-4-16-10(2)14-8-12(16)18(21)22/h7-8H,3-6H2,1-2H3
InChIKeyFJUKHZHSBNRKKB-UHFFFAOYSA-N
MW340.37 g/mol
LogP1.95
Rot. Bonds8

About 2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole

2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole (PubChem CID 13376192) has the molecular formula C12H16N6O4S and a molecular weight of 340.37 g/mol. Its IUPAC name is 2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole.

Molecular Properties

Compound Name2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
PubChem CID13376192
Molecular FormulaC12H16N6O4S
Molecular Weight340.37 g/mol
Exact Mass340.10
IUPAC Name2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1CCSCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C12H16N6O4S/c1-9-13-7-11(17(19)20)15(9)3-5-23-6-4-16-10(2)14-8-12(16)18(21)22/h7-8H,3-6H2,1-2H3
InChIKeyFJUKHZHSBNRKKB-UHFFFAOYSA-N
XLogP1.95
TPSA121.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole 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

methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate
CID 156579839
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole
CID 122497314
2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde
CID 11105771
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidine-2,6-dione
CID 21491651
3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
CID 43302835
1-(methoxymethyl)-2-methyl-5-nitroimidazole
CID 131132277
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate
CID 83083017
4-bromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
CID 79533522

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole?
The IUPAC name of 2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole (CID 13376192) is 2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole.
What is the SMILES notation for 2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole?
The canonical SMILES for 2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole is Cc1ncc([N+](=O)[O-])n1CCSCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole?
The InChIKey is FJUKHZHSBNRKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O4S/c1-9-13-7-11(17(19)20)15(9)3-5-23-6-4-16-10(2)14-8-12(16)18(21)22/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole?
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole has a molecular weight of 340.37 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole is sourced from PubChem (CID 13376192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).