6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione

C8H12N4O2S — CID 107296838

IUPAC6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCC2CCSC2)c(=O)[nH]1
InChIInChI=1S/C8H12N4O2S/c13-7-6(11-12-8(14)10-7)9-3-5-1-2-15-4-5/h5H,1-4H2,(H,9,11)(H2,10,12,13,14)
InChIKeyZDXSBNPMVIMOLT-UHFFFAOYSA-N
MW228.28 g/mol
LogP-0.38
Rot. Bonds3

About 6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione

6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione (PubChem CID 107296838) has the molecular formula C8H12N4O2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
PubChem CID107296838
Molecular FormulaC8H12N4O2S
Molecular Weight228.28 g/mol
Exact Mass228.07
IUPAC Name6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCC2CCSC2)c(=O)[nH]1
InChIInChI=1S/C8H12N4O2S/c13-7-6(11-12-8(14)10-7)9-3-5-1-2-15-4-5/h5H,1-4H2,(H,9,11)(H2,10,12,13,14)
InChIKeyZDXSBNPMVIMOLT-UHFFFAOYSA-N
XLogP-0.38
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(thian-4-ylamino)-2H-1,2,4-triazine-3,5-dione
CID 52167187
6-[(2-methyl-3-methylsulfanylpropyl)amino]-2H-1,2,4-triazine-3,5-dione
CID 63965710
6-(3-methylsulfanylpropylamino)-2H-1,2,4-triazine-3,5-dione
CID 63966140
6-(thiolan-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
CID 80403478
6-[(2-methylthiolan-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione
CID 80527797
6-(pyrrolidin-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
CID 80564024
6-(thian-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
CID 80612736
6-[(1,1-dioxothiolan-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione
CID 81040253
6-[(2-methylsulfanylcyclopentyl)amino]-2H-1,2,4-triazine-3,5-dione
CID 103704025
6-[(3-methylsulfanylcyclopentyl)amino]-2H-1,2,4-triazine-3,5-dione
CID 103704172
6-(thiolan-3-ylamino)-2H-1,2,4-triazine-3,5-dione
CID 103704319
6-[(2-ethyl-2-methylsulfanylbutyl)amino]-2H-1,2,4-triazine-3,5-dione
CID 103704648

Frequently Asked Questions

What is the IUPAC name of 6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione (CID 107296838) is 6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(NCC2CCSC2)c(=O)[nH]1.
What is the InChIKey of 6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is ZDXSBNPMVIMOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S/c13-7-6(11-12-8(14)10-7)9-3-5-1-2-15-4-5/h5H,1-4H2,(H,9,11)(H2,10,12,13,14).
What are the key properties of 6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione?
6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 228.28 g/mol, XLogP of -0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(thiolan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 107296838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).