5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H10N2O4S — CID 3741392

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H10N2O4S/c15-10-7(11(16)14-12(19)13-10)3-6-1-2-8-9(4-6)18-5-17-8/h1-2,4,7H,3,5H2,(H2,13,14,15,16,19)
InChIKeyCDUVDRZVVZPWRX-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.10
Rot. Bonds2

About 5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3741392) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3741392
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H10N2O4S/c15-10-7(11(16)14-12(19)13-10)3-6-1-2-8-9(4-6)18-5-17-8/h1-2,4,7H,3,5H2,(H2,13,14,15,16,19)
InChIKeyCDUVDRZVVZPWRX-UHFFFAOYSA-N
XLogP0.10
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3741392) is 5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CDUVDRZVVZPWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c15-10-7(11(16)14-12(19)13-10)3-6-1-2-8-9(4-6)18-5-17-8/h1-2,4,7H,3,5H2,(H2,13,14,15,16,19).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 278.29 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3741392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).