3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline

C13H16N4O2S — CID 43302835

IUPAC3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
SMILESCc1cc(N)ccc1SCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C13H16N4O2S/c1-9-7-11(14)3-4-12(9)20-6-5-16-10(2)15-8-13(16)17(18)19/h3-4,7-8H,5-6,14H2,1-2H3
InChIKeyOKMKMBXPUITSKJ-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.78
Rot. Bonds5

About 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline

3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline (PubChem CID 43302835) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline.

Molecular Properties

Compound Name3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
PubChem CID43302835
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
SMILESCc1cc(N)ccc1SCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C13H16N4O2S/c1-9-7-11(14)3-4-12(9)20-6-5-16-10(2)15-8-13(16)17(18)19/h3-4,7-8H,5-6,14H2,1-2H3
InChIKeyOKMKMBXPUITSKJ-UHFFFAOYSA-N
XLogP2.78
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
CID 79133619
4-bromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
CID 79533522
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 52911913
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
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole
CID 3317217
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate
CID 83083017
methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate
CID 156579839
1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole
CID 122497314
2-[[3-methyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine
CID 18404205

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline?
The IUPAC name of 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline (CID 43302835) is 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline.
What is the SMILES notation for 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline?
The canonical SMILES for 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline is Cc1cc(N)ccc1SCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline?
The InChIKey is OKMKMBXPUITSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-9-7-11(14)3-4-12(9)20-6-5-16-10(2)15-8-13(16)17(18)19/h3-4,7-8H,5-6,14H2,1-2H3.
What are the key properties of 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline?
3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline has a molecular weight of 292.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline is sourced from PubChem (CID 43302835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).