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

C9H14N4O3S — CID 3037172

IUPACO-methyl N-[2-(2-ethyl-5-nitroimidazol-1-yl)ethyl]carbamothioate
SMILESCCc1ncc([N+](=O)[O-])n1CCNC(=S)OC
InChIInChI=1S/C9H14N4O3S/c1-3-7-11-6-8(13(14)15)12(7)5-4-10-9(17)16-2/h6H,3-5H2,1-2H3,(H,10,17)
InChIKeyBDRFWSJMVOBAHR-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.87
Rot. Bonds5

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

O-methyl N-[2-(2-ethyl-5-nitroimidazol-1-yl)ethyl]carbamothioate (PubChem CID 3037172) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is O-methyl N-[2-(2-ethyl-5-nitroimidazol-1-yl)ethyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[2-(2-ethyl-5-nitroimidazol-1-yl)ethyl]carbamothioate
PubChem CID3037172
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC NameO-methyl N-[2-(2-ethyl-5-nitroimidazol-1-yl)ethyl]carbamothioate
SMILESCCc1ncc([N+](=O)[O-])n1CCNC(=S)OC
InChIInChI=1S/C9H14N4O3S/c1-3-7-11-6-8(13(14)15)12(7)5-4-10-9(17)16-2/h6H,3-5H2,1-2H3,(H,10,17)
InChIKeyBDRFWSJMVOBAHR-UHFFFAOYSA-N
XLogP0.87
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.87
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[2-(2-ethyl-5-nitroimidazol-1-yl)ethyl]carbamothioate?
The IUPAC name of O-methyl N-[2-(2-ethyl-5-nitroimidazol-1-yl)ethyl]carbamothioate (CID 3037172) is O-methyl N-[2-(2-ethyl-5-nitroimidazol-1-yl)ethyl]carbamothioate.
What is the SMILES notation for O-methyl N-[2-(2-ethyl-5-nitroimidazol-1-yl)ethyl]carbamothioate?
The canonical SMILES for O-methyl N-[2-(2-ethyl-5-nitroimidazol-1-yl)ethyl]carbamothioate is CCc1ncc([N+](=O)[O-])n1CCNC(=S)OC.
What is the InChIKey of O-methyl N-[2-(2-ethyl-5-nitroimidazol-1-yl)ethyl]carbamothioate?
The InChIKey is BDRFWSJMVOBAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-3-7-11-6-8(13(14)15)12(7)5-4-10-9(17)16-2/h6H,3-5H2,1-2H3,(H,10,17).
What are the key properties of O-methyl N-[2-(2-ethyl-5-nitroimidazol-1-yl)ethyl]carbamothioate?
O-methyl N-[2-(2-ethyl-5-nitroimidazol-1-yl)ethyl]carbamothioate has a molecular weight of 258.30 g/mol, XLogP of 0.87, 5 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-ethyl-5-nitroimidazol-1-yl)ethyl]carbamothioate is sourced from PubChem (CID 3037172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).