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

C9H14N4O3S — CID 13011485

IUPACO-ethyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate
SMILESCCOC(=S)NCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C9H14N4O3S/c1-3-16-9(17)10-4-5-12-7(2)11-6-8(12)13(14)15/h6H,3-5H2,1-2H3,(H,10,17)
InChIKeyYEBWQGZCMKFRQS-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.01
Rot. Bonds5

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

O-ethyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate (PubChem CID 13011485) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is O-ethyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate.

Molecular Properties

Compound NameO-ethyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate
PubChem CID13011485
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC NameO-ethyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate
SMILESCCOC(=S)NCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C9H14N4O3S/c1-3-16-9(17)10-4-5-12-7(2)11-6-8(12)13(14)15/h6H,3-5H2,1-2H3,(H,10,17)
InChIKeyYEBWQGZCMKFRQS-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
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-ethyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate?
The IUPAC name of O-ethyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate (CID 13011485) is O-ethyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate.
What is the SMILES notation for O-ethyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate?
The canonical SMILES for O-ethyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate is CCOC(=S)NCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of O-ethyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate?
The InChIKey is YEBWQGZCMKFRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-3-16-9(17)10-4-5-12-7(2)11-6-8(12)13(14)15/h6H,3-5H2,1-2H3,(H,10,17).
What are the key properties of O-ethyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate?
O-ethyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate has a molecular weight of 258.30 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate is sourced from PubChem (CID 13011485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).