3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione

C10H7N3O4S — CID 155805022

IUPAC3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione
SMILESO=c1[nH]c(=S)[nH]c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C10H7N3O4S/c14-9-11-8(18)12-10(15)13(9)5-1-2-6-7(3-5)17-4-16-6/h1-3H,4H2,(H2,11,12,14,15,18)
InChIKeyKRVBQDSWGAHAGL-UHFFFAOYSA-N
MW265.25 g/mol
LogP0.31
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione

3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione (PubChem CID 155805022) has the molecular formula C10H7N3O4S and a molecular weight of 265.25 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione
PubChem CID155805022
Molecular FormulaC10H7N3O4S
Molecular Weight265.25 g/mol
Exact Mass265.02
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione
SMILESO=c1[nH]c(=S)[nH]c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C10H7N3O4S/c14-9-11-8(18)12-10(15)13(9)5-1-2-6-7(3-5)17-4-16-6/h1-3H,4H2,(H2,11,12,14,15,18)
InChIKeyKRVBQDSWGAHAGL-UHFFFAOYSA-N
XLogP0.31
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112599046
1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115946521
3-(1,3-benzodioxol-5-yl)-1H-benzimidazole-2-thione
CID 29067666
5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione
CID 80643686
6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 801338
1-(1,3-benzodioxol-5-yl)-1,3-diazinan-2-one
CID 115370915
4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one
CID 50955734
6-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53332977
6-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53332999
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521
4-(1,3-benzodioxol-5-yl)morpholine-2,6-dione
CID 55237902

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione (CID 155805022) is 3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione is O=c1[nH]c(=S)[nH]c(=O)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
The InChIKey is KRVBQDSWGAHAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O4S/c14-9-11-8(18)12-10(15)13(9)5-1-2-6-7(3-5)17-4-16-6/h1-3H,4H2,(H2,11,12,14,15,18).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione has a molecular weight of 265.25 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 155805022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).