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

C14H16N2O2S — CID 25220176

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-1H-pyrimidine-2-thione
SMILESCC1(C)C=CN(c2ccc3c(c2)OCCO3)C(=S)N1
InChIInChI=1S/C14H16N2O2S/c1-14(2)5-6-16(13(19)15-14)10-3-4-11-12(9-10)18-8-7-17-11/h3-6,9H,7-8H2,1-2H3,(H,15,19)
InChIKeyCREQNVMCPRDPDT-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.44
Rot. Bonds1

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

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-1H-pyrimidine-2-thione (PubChem CID 25220176) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-1H-pyrimidine-2-thione
PubChem CID25220176
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-1H-pyrimidine-2-thione
SMILESCC1(C)C=CN(c2ccc3c(c2)OCCO3)C(=S)N1
InChIInChI=1S/C14H16N2O2S/c1-14(2)5-6-16(13(19)15-14)10-3-4-11-12(9-10)18-8-7-17-11/h3-6,9H,7-8H2,1-2H3,(H,15,19)
InChIKeyCREQNVMCPRDPDT-UHFFFAOYSA-N
XLogP2.44
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-1H-pyrimidine-2-thione?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-1H-pyrimidine-2-thione (CID 25220176) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-1H-pyrimidine-2-thione is CC1(C)C=CN(c2ccc3c(c2)OCCO3)C(=S)N1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-1H-pyrimidine-2-thione?
The InChIKey is CREQNVMCPRDPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-14(2)5-6-16(13(19)15-14)10-3-4-11-12(9-10)18-8-7-17-11/h3-6,9H,7-8H2,1-2H3,(H,15,19).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-1H-pyrimidine-2-thione?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-1H-pyrimidine-2-thione has a molecular weight of 276.36 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 25220176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).