8-chloro-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carbothioamide

C10H6ClN5OS — CID 82562504

IUPAC8-chloro-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carbothioamide
SMILESNC(=S)c1nc2nc3ccc(Cl)cc3n2[nH]c1=O
InChIInChI=1S/C10H6ClN5OS/c11-4-1-2-5-6(3-4)16-10(13-5)14-7(8(12)18)9(17)15-16/h1-3H,(H2,12,18)(H,15,17)
InChIKeyKDVAQWNCVYKLSJ-UHFFFAOYSA-N
MW279.71 g/mol
LogP0.86
Rot. Bonds1

About 8-chloro-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carbothioamide

8-chloro-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carbothioamide (PubChem CID 82562504) has the molecular formula C10H6ClN5OS and a molecular weight of 279.71 g/mol. Its IUPAC name is 8-chloro-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carbothioamide.

Molecular Properties

Compound Name8-chloro-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carbothioamide
PubChem CID82562504
Molecular FormulaC10H6ClN5OS
Molecular Weight279.71 g/mol
Exact Mass279.00
IUPAC Name8-chloro-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carbothioamide
SMILESNC(=S)c1nc2nc3ccc(Cl)cc3n2[nH]c1=O
InChIInChI=1S/C10H6ClN5OS/c11-4-1-2-5-6(3-4)16-10(13-5)14-7(8(12)18)9(17)15-16/h1-3H,(H2,12,18)(H,15,17)
InChIKeyKDVAQWNCVYKLSJ-UHFFFAOYSA-N
XLogP0.86
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carbothioamide?
The IUPAC name of 8-chloro-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carbothioamide (CID 82562504) is 8-chloro-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carbothioamide.
What is the SMILES notation for 8-chloro-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carbothioamide?
The canonical SMILES for 8-chloro-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carbothioamide is NC(=S)c1nc2nc3ccc(Cl)cc3n2[nH]c1=O.
What is the InChIKey of 8-chloro-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carbothioamide?
The InChIKey is KDVAQWNCVYKLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN5OS/c11-4-1-2-5-6(3-4)16-10(13-5)14-7(8(12)18)9(17)15-16/h1-3H,(H2,12,18)(H,15,17).
What are the key properties of 8-chloro-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carbothioamide?
8-chloro-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carbothioamide has a molecular weight of 279.71 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carbothioamide is sourced from PubChem (CID 82562504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).