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

C8H12N4O3S — CID 3251746

IUPACO-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl] N-methylcarbamothioate
SMILESCNC(=S)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)3-4-15-8(16)9-2/h5H,3-4H2,1-2H3,(H,9,16)
InChIKeyDOMWJSNQLXSQRN-UHFFFAOYSA-N
MW244.28 g/mol
LogP0.62
Rot. Bonds4

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

O-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl] N-methylcarbamothioate (PubChem CID 3251746) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is O-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl] N-methylcarbamothioate.

Molecular Properties

Compound NameO-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl] N-methylcarbamothioate
PubChem CID3251746
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC NameO-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl] N-methylcarbamothioate
SMILESCNC(=S)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)3-4-15-8(16)9-2/h5H,3-4H2,1-2H3,(H,9,16)
InChIKeyDOMWJSNQLXSQRN-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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Frequently Asked Questions

What is the IUPAC name of O-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl] N-methylcarbamothioate?
The IUPAC name of O-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl] N-methylcarbamothioate (CID 3251746) is O-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl] N-methylcarbamothioate.
What is the SMILES notation for O-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl] N-methylcarbamothioate?
The canonical SMILES for O-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl] N-methylcarbamothioate is CNC(=S)OCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of O-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl] N-methylcarbamothioate?
The InChIKey is DOMWJSNQLXSQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)3-4-15-8(16)9-2/h5H,3-4H2,1-2H3,(H,9,16).
What are the key properties of O-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl] N-methylcarbamothioate?
O-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl] N-methylcarbamothioate 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-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl] N-methylcarbamothioate is sourced from PubChem (CID 3251746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).