2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione

C10H14N6O2S2 — CID 107786687

IUPAC2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione
SMILESCCCNc1nnc(CSc2nc(=O)c(=O)[nH]n2C)s1
InChIInChI=1S/C10H14N6O2S2/c1-3-4-11-9-14-13-6(20-9)5-19-10-12-7(17)8(18)15-16(10)2/h3-5H2,1-2H3,(H,11,14)(H,15,18)
InChIKeyQQYQJWTZUMTWSE-UHFFFAOYSA-N
MW314.40 g/mol
LogP0.43
Rot. Bonds6

About 2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione

2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786687) has the molecular formula C10H14N6O2S2 and a molecular weight of 314.40 g/mol. Its IUPAC name is 2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione
PubChem CID107786687
Molecular FormulaC10H14N6O2S2
Molecular Weight314.40 g/mol
Exact Mass314.06
IUPAC Name2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione
SMILESCCCNc1nnc(CSc2nc(=O)c(=O)[nH]n2C)s1
InChIInChI=1S/C10H14N6O2S2/c1-3-4-11-9-14-13-6(20-9)5-19-10-12-7(17)8(18)15-16(10)2/h3-5H2,1-2H3,(H,11,14)(H,15,18)
InChIKeyQQYQJWTZUMTWSE-UHFFFAOYSA-N
XLogP0.43
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione (CID 107786687) is 2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione is CCCNc1nnc(CSc2nc(=O)c(=O)[nH]n2C)s1.
What is the InChIKey of 2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione?
The InChIKey is QQYQJWTZUMTWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2S2/c1-3-4-11-9-14-13-6(20-9)5-19-10-12-7(17)8(18)15-16(10)2/h3-5H2,1-2H3,(H,11,14)(H,15,18).
What are the key properties of 2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione?
2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione has a molecular weight of 314.40 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).