3-[3,3-dimethyl-2-(methylamino)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C11H20N4O2S — CID 107784462

IUPAC3-[3,3-dimethyl-2-(methylamino)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCNC(CSc1nc(=O)c(=O)[nH]n1C)C(C)(C)C
InChIInChI=1S/C11H20N4O2S/c1-11(2,3)7(12-4)6-18-10-13-8(16)9(17)14-15(10)5/h7,12H,6H2,1-5H3,(H,14,17)
InChIKeyPGYJZMDNIGBWCX-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.19
Rot. Bonds4

About 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[3,3-dimethyl-2-(methylamino)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107784462) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[3,3-dimethyl-2-(methylamino)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107784462
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name3-[3,3-dimethyl-2-(methylamino)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCNC(CSc1nc(=O)c(=O)[nH]n1C)C(C)(C)C
InChIInChI=1S/C11H20N4O2S/c1-11(2,3)7(12-4)6-18-10-13-8(16)9(17)14-15(10)5/h7,12H,6H2,1-5H3,(H,14,17)
InChIKeyPGYJZMDNIGBWCX-UHFFFAOYSA-N
XLogP0.19
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107784462) is 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is CNC(CSc1nc(=O)c(=O)[nH]n1C)C(C)(C)C.
What is the InChIKey of 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is PGYJZMDNIGBWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-11(2,3)7(12-4)6-18-10-13-8(16)9(17)14-15(10)5/h7,12H,6H2,1-5H3,(H,14,17).
What are the key properties of 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[3,3-dimethyl-2-(methylamino)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 272.37 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethyl-2-(methylamino)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107784462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).