2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C12H18N2OS3 — CID 106477717

IUPAC2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2CSC(C)C(C)S2)[nH]1
InChIInChI=1S/C12H18N2OS3/c1-7-8(2)18-10(6-17-7)12-13-9(5-15-3)4-11(16)14-12/h4,7-8,10H,5-6H2,1-3H3,(H,13,14,16)
InChIKeyHUTZGXXFCLFHNO-UHFFFAOYSA-N
MW302.49 g/mol
LogP3.58
Rot. Bonds3

About 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477717) has the molecular formula C12H18N2OS3 and a molecular weight of 302.49 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477717
Molecular FormulaC12H18N2OS3
Molecular Weight302.49 g/mol
Exact Mass302.06
IUPAC Name2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2CSC(C)C(C)S2)[nH]1
InChIInChI=1S/C12H18N2OS3/c1-7-8(2)18-10(6-17-7)12-13-9(5-15-3)4-11(16)14-12/h4,7-8,10H,5-6H2,1-3H3,(H,13,14,16)
InChIKeyHUTZGXXFCLFHNO-UHFFFAOYSA-N
XLogP3.58
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477717) is 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(C2CSC(C)C(C)S2)[nH]1.
What is the InChIKey of 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is HUTZGXXFCLFHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS3/c1-7-8(2)18-10(6-17-7)12-13-9(5-15-3)4-11(16)14-12/h4,7-8,10H,5-6H2,1-3H3,(H,13,14,16).
What are the key properties of 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 302.49 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).