6-(4-ethylsulfanylbutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione

C9H16N4O2S — CID 115658974

IUPAC6-(4-ethylsulfanylbutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione
SMILESCCSCCC(C)Nc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H16N4O2S/c1-3-16-5-4-6(2)10-7-8(14)11-9(15)13-12-7/h6H,3-5H2,1-2H3,(H,10,12)(H2,11,13,14,15)
InChIKeyJWPICUOHKXPQKS-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.40
Rot. Bonds6

About 6-(4-ethylsulfanylbutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione

6-(4-ethylsulfanylbutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione (PubChem CID 115658974) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is 6-(4-ethylsulfanylbutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(4-ethylsulfanylbutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione
PubChem CID115658974
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Name6-(4-ethylsulfanylbutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione
SMILESCCSCCC(C)Nc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H16N4O2S/c1-3-16-5-4-6(2)10-7-8(14)11-9(15)13-12-7/h6H,3-5H2,1-2H3,(H,10,12)(H2,11,13,14,15)
InChIKeyJWPICUOHKXPQKS-UHFFFAOYSA-N
XLogP0.40
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylsulfanylbutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(4-ethylsulfanylbutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione (CID 115658974) is 6-(4-ethylsulfanylbutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(4-ethylsulfanylbutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(4-ethylsulfanylbutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione is CCSCCC(C)Nc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-(4-ethylsulfanylbutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is JWPICUOHKXPQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-3-16-5-4-6(2)10-7-8(14)11-9(15)13-12-7/h6H,3-5H2,1-2H3,(H,10,12)(H2,11,13,14,15).
What are the key properties of 6-(4-ethylsulfanylbutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione?
6-(4-ethylsulfanylbutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 244.32 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylsulfanylbutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 115658974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).