S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 3-methylbenzenecarbothioate

C11H9N3O3S — CID 727939

IUPACS-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 3-methylbenzenecarbothioate
SMILESCc1cccc(C(=O)Sc2n[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C11H9N3O3S/c1-6-3-2-4-7(5-6)10(16)18-9-8(15)12-11(17)14-13-9/h2-5H,1H3,(H2,12,14,15,17)
InChIKeyUSVLLINCKGPUMB-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.70
Rot. Bonds2

About S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 3-methylbenzenecarbothioate

S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 3-methylbenzenecarbothioate (PubChem CID 727939) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 3-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 3-methylbenzenecarbothioate
PubChem CID727939
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC NameS-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 3-methylbenzenecarbothioate
SMILESCc1cccc(C(=O)Sc2n[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C11H9N3O3S/c1-6-3-2-4-7(5-6)10(16)18-9-8(15)12-11(17)14-13-9/h2-5H,1H3,(H2,12,14,15,17)
InChIKeyUSVLLINCKGPUMB-UHFFFAOYSA-N
XLogP0.70
TPSA95.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-methylsulfanyl 3-methylbenzenecarbothioate
CID 87155089
(3-methylbenzoyl)azanium
CID 153183849
bis(3-methylphenyl)methanone
CID 17848
S-(trifluoromethyl) 3-methylbenzenecarbothioate
CID 132535617
3-methylbenzoic acid
CID 7418
3-(3-methylphenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 83644193
3-methylbenzenecarboselenoic Se-acid
CID 166513879
N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-methylbenzamide
CID 113227581
gallium tris(3-methylbenzoate)
CID 22604030
CID 101297342
CID 101297342
ethane;1-(3-methylphenyl)ethanone;molecular hydrogen
CID 143647766
3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid
CID 60893712

Frequently Asked Questions

What is the IUPAC name of S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 3-methylbenzenecarbothioate?
The IUPAC name of S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 3-methylbenzenecarbothioate (CID 727939) is S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 3-methylbenzenecarbothioate.
What is the SMILES notation for S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 3-methylbenzenecarbothioate?
The canonical SMILES for S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 3-methylbenzenecarbothioate is Cc1cccc(C(=O)Sc2n[nH]c(=O)[nH]c2=O)c1.
What is the InChIKey of S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 3-methylbenzenecarbothioate?
The InChIKey is USVLLINCKGPUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c1-6-3-2-4-7(5-6)10(16)18-9-8(15)12-11(17)14-13-9/h2-5H,1H3,(H2,12,14,15,17).
What are the key properties of S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 3-methylbenzenecarbothioate?
S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 3-methylbenzenecarbothioate has a molecular weight of 263.28 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) 3-methylbenzenecarbothioate is sourced from PubChem (CID 727939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).