6-[(1,1-dioxothian-4-yl)amino]-2H-1,2,4-triazine-3,5-dione

C8H12N4O4S — CID 43646878

IUPAC6-[(1,1-dioxothian-4-yl)amino]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NC2CCS(=O)(=O)CC2)c(=O)[nH]1
InChIInChI=1S/C8H12N4O4S/c13-7-6(11-12-8(14)10-7)9-5-1-3-17(15,16)4-2-5/h5H,1-4H2,(H,9,11)(H2,10,12,13,14)
InChIKeyRXSBZOILGRIUHH-UHFFFAOYSA-N
MW260.27 g/mol
LogP-1.55
Rot. Bonds2

About 6-[(1,1-dioxothian-4-yl)amino]-2H-1,2,4-triazine-3,5-dione

6-[(1,1-dioxothian-4-yl)amino]-2H-1,2,4-triazine-3,5-dione (PubChem CID 43646878) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is 6-[(1,1-dioxothian-4-yl)amino]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(1,1-dioxothian-4-yl)amino]-2H-1,2,4-triazine-3,5-dione
PubChem CID43646878
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC Name6-[(1,1-dioxothian-4-yl)amino]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NC2CCS(=O)(=O)CC2)c(=O)[nH]1
InChIInChI=1S/C8H12N4O4S/c13-7-6(11-12-8(14)10-7)9-5-1-3-17(15,16)4-2-5/h5H,1-4H2,(H,9,11)(H2,10,12,13,14)
InChIKeyRXSBZOILGRIUHH-UHFFFAOYSA-N
XLogP-1.55
TPSA124.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(1,1-dioxothian-4-yl)amino]-2H-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2H-1,2,4-triazine-3,5-dione
CID 4517118
6-[(1,1-Dioxothiolan-3-yl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 43410438
6-[(1,1-dioxothiolan-3-yl)amino]-2H-1,2,4-triazine-3,5-dione
CID 43410713
6-[(1,1-Dioxothian-4-yl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 43646877
6-(thian-4-ylamino)-2H-1,2,4-triazine-3,5-dione
CID 52167187
6-(2-methylsulfonylethylamino)-2H-1,2,4-triazine-3,5-dione
CID 60917782
6-(3-methylsulfonylpropylamino)-2H-1,2,4-triazine-3,5-dione
CID 61038110
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propane-1-sulfonamide
CID 61065619
6-[(1,1-Dioxothian-3-yl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 63922192
6-[(1,1-dioxothian-3-yl)amino]-2H-1,2,4-triazine-3,5-dione
CID 63923366
6-(1-methylsulfonylpropan-2-ylamino)-2H-1,2,4-triazine-3,5-dione
CID 64122114
6-[(2-methyl-2-methylsulfonylpropyl)amino]-2H-1,2,4-triazine-3,5-dione
CID 79562725

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothian-4-yl)amino]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(1,1-dioxothian-4-yl)amino]-2H-1,2,4-triazine-3,5-dione (CID 43646878) is 6-[(1,1-dioxothian-4-yl)amino]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(1,1-dioxothian-4-yl)amino]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(1,1-dioxothian-4-yl)amino]-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(NC2CCS(=O)(=O)CC2)c(=O)[nH]1.
What is the InChIKey of 6-[(1,1-dioxothian-4-yl)amino]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is RXSBZOILGRIUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S/c13-7-6(11-12-8(14)10-7)9-5-1-3-17(15,16)4-2-5/h5H,1-4H2,(H,9,11)(H2,10,12,13,14).
What are the key properties of 6-[(1,1-dioxothian-4-yl)amino]-2H-1,2,4-triazine-3,5-dione?
6-[(1,1-dioxothian-4-yl)amino]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 260.27 g/mol, XLogP of -1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothian-4-yl)amino]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 43646878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).