ethyl 8-carbamothioyl-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carboxylate

C13H11N5O3S — CID 82562479

IUPACethyl 8-carbamothioyl-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)c1nc2nc3ccc(C(N)=S)cc3n2[nH]c1=O
InChIInChI=1S/C13H11N5O3S/c1-2-21-12(20)9-11(19)17-18-8-5-6(10(14)22)3-4-7(8)15-13(18)16-9/h3-5H,2H2,1H3,(H2,14,22)(H,17,19)
InChIKeyFSAZRWAMDGTRBH-UHFFFAOYSA-N
MW317.33 g/mol
LogP0.38
Rot. Bonds3

About ethyl 8-carbamothioyl-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carboxylate

ethyl 8-carbamothioyl-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carboxylate (PubChem CID 82562479) has the molecular formula C13H11N5O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is ethyl 8-carbamothioyl-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-carbamothioyl-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carboxylate
PubChem CID82562479
Molecular FormulaC13H11N5O3S
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC Nameethyl 8-carbamothioyl-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)c1nc2nc3ccc(C(N)=S)cc3n2[nH]c1=O
InChIInChI=1S/C13H11N5O3S/c1-2-21-12(20)9-11(19)17-18-8-5-6(10(14)22)3-4-7(8)15-13(18)16-9/h3-5H,2H2,1H3,(H2,14,22)(H,17,19)
InChIKeyFSAZRWAMDGTRBH-UHFFFAOYSA-N
XLogP0.38
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

8-chloro-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carbothioamide
CID 82562504
ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564056
ethyl 3-ethyl-2-methylbenzimidazole-5-carboxylate
CID 5297383
ethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
CID 134086970
ethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564040
ethyl 3-methyl-2-propylbenzimidazole-5-carboxylate
CID 18681035
ethyl 2-(5-chloro-2-methylanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564033
ethyl 7-methyl-3-oxo-4H-quinoxaline-2-carboxylate
CID 18008890
ethyl 6-methyl-3-oxo-4H-quinoxaline-2-carboxylate;ethyl 7-methyl-3-oxo-4H-quinoxaline-2-carboxylate
CID 123754273
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
ethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate
CID 172740118
ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564034

Frequently Asked Questions

What is the IUPAC name of ethyl 8-carbamothioyl-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 8-carbamothioyl-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carboxylate (CID 82562479) is ethyl 8-carbamothioyl-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 8-carbamothioyl-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 8-carbamothioyl-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carboxylate is CCOC(=O)c1nc2nc3ccc(C(N)=S)cc3n2[nH]c1=O.
What is the InChIKey of ethyl 8-carbamothioyl-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carboxylate?
The InChIKey is FSAZRWAMDGTRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S/c1-2-21-12(20)9-11(19)17-18-8-5-6(10(14)22)3-4-7(8)15-13(18)16-9/h3-5H,2H2,1H3,(H2,14,22)(H,17,19).
What are the key properties of ethyl 8-carbamothioyl-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carboxylate?
ethyl 8-carbamothioyl-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carboxylate has a molecular weight of 317.33 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-carbamothioyl-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 82562479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).