6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione

C12H10N2O2S — CID 116900637

IUPAC6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione
SMILESCc1cc2c(cc1-c1ccnc(=S)[nH]1)OCO2
InChIInChI=1S/C12H10N2O2S/c1-7-4-10-11(16-6-15-10)5-8(7)9-2-3-13-12(17)14-9/h2-5H,6H2,1H3,(H,13,14,17)
InChIKeyKIQFDUWLNSWXJA-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.84
Rot. Bonds1

About 6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione

6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione (PubChem CID 116900637) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione
PubChem CID116900637
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione
SMILESCc1cc2c(cc1-c1ccnc(=S)[nH]1)OCO2
InChIInChI=1S/C12H10N2O2S/c1-7-4-10-11(16-6-15-10)5-8(7)9-2-3-13-12(17)14-9/h2-5H,6H2,1H3,(H,13,14,17)
InChIKeyKIQFDUWLNSWXJA-UHFFFAOYSA-N
XLogP2.84
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione (CID 116900637) is 6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione is Cc1cc2c(cc1-c1ccnc(=S)[nH]1)OCO2.
What is the InChIKey of 6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione?
The InChIKey is KIQFDUWLNSWXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-7-4-10-11(16-6-15-10)5-8(7)9-2-3-13-12(17)14-9/h2-5H,6H2,1H3,(H,13,14,17).
What are the key properties of 6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione?
6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione has a molecular weight of 246.29 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 116900637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).