6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione

C16H18N2O2S — CID 106475996

IUPAC6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2COc3ccccc3O2)[nH]1
InChIInChI=1S/C16H18N2O2S/c1-16(2,3)13-8-14(21)18-15(17-13)12-9-19-10-6-4-5-7-11(10)20-12/h4-8,12H,9H2,1-3H3,(H,17,18,21)
InChIKeySIMKNXPJOWXGDD-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.95
Rot. Bonds1

About 6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106475996) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione
PubChem CID106475996
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2COc3ccccc3O2)[nH]1
InChIInChI=1S/C16H18N2O2S/c1-16(2,3)13-8-14(21)18-15(17-13)12-9-19-10-6-4-5-7-11(10)20-12/h4-8,12H,9H2,1-3H3,(H,17,18,21)
InChIKeySIMKNXPJOWXGDD-UHFFFAOYSA-N
XLogP3.95
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione (CID 106475996) is 6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(C2COc3ccccc3O2)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is SIMKNXPJOWXGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-16(2,3)13-8-14(21)18-15(17-13)12-9-19-10-6-4-5-7-11(10)20-12/h4-8,12H,9H2,1-3H3,(H,17,18,21).
What are the key properties of 6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 302.40 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).