O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate

C8H12N4O3S — CID 3032998

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IUPACO-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate
SMILESCOC(=S)NCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16)
InChIKeyOVEVHVURWWTPFC-UHFFFAOYSA-N
MW244.28 g/mol
LogP0.62
Rot. Bonds4

About O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate

O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate (PubChem CID 3032998) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate
PubChem CID3032998
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC NameO-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate
SMILESCOC(=S)NCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16)
InChIKeyOVEVHVURWWTPFC-UHFFFAOYSA-N
XLogP0.62
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Dtp-348
CID 57413968
1-(2-Aminoethyl)-2-methyl-5-nitroimidazole
CID 2724233
amino N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]sulfamate
CID 91937185
1-(2-Aminoethyl)-2-methyl-5-nitroimidazole dihydrochloride
CID 12222573
Sulnidazole
CID 3037172
N-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl]acetamide
CID 12720381
methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate
CID 325324
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethanamine dihydrochloride hydrate
CID 2724232
2-(2-Methyl-4-nitro-imidazol-1-yl)acetamidine
CID 373053
Carbamothioic acid, methyl-, O-(2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl) ester
CID 3251746
N-[(2-methyl-4-nitroimidazol-1-yl)methoxy]propan-2-imine
CID 134858058
2-(4-Nitro-1h-imidazol-1-yl)ethan-1-amine
CID 10419406

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate?
The IUPAC name of O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate (CID 3032998) is O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate.
What is the SMILES notation for O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate?
The canonical SMILES for O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate is COC(=S)NCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate?
The InChIKey is OVEVHVURWWTPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16).
What are the key properties of O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate?
O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate has a molecular weight of 244.28 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate is sourced from PubChem (CID 3032998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).