6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-1,2,4-triazine-3,5-dione

C11H12N4O2S — CID 62842420

IUPAC6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NC2CCCc3sccc32)c(=O)[nH]1
InChIInChI=1S/C11H12N4O2S/c16-10-9(14-15-11(17)13-10)12-7-2-1-3-8-6(7)4-5-18-8/h4-5,7H,1-3H2,(H,12,14)(H2,13,15,16,17)
InChIKeyJTHFXRQTWQBCJJ-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.01
Rot. Bonds2

About 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-1,2,4-triazine-3,5-dione

6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-1,2,4-triazine-3,5-dione (PubChem CID 62842420) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-1,2,4-triazine-3,5-dione
PubChem CID62842420
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NC2CCCc3sccc32)c(=O)[nH]1
InChIInChI=1S/C11H12N4O2S/c16-10-9(14-15-11(17)13-10)12-7-2-1-3-8-6(7)4-5-18-8/h4-5,7H,1-3H2,(H,12,14)(H2,13,15,16,17)
InChIKeyJTHFXRQTWQBCJJ-UHFFFAOYSA-N
XLogP1.01
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-1,2,4-triazine-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-1,2,4-triazine-3,5-dione (CID 62842420) is 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(NC2CCCc3sccc32)c(=O)[nH]1.
What is the InChIKey of 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is JTHFXRQTWQBCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c16-10-9(14-15-11(17)13-10)12-7-2-1-3-8-6(7)4-5-18-8/h4-5,7H,1-3H2,(H,12,14)(H2,13,15,16,17).
What are the key properties of 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-1,2,4-triazine-3,5-dione?
6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 264.31 g/mol, XLogP of 1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 62842420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).