2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C12H18N2OS3 — CID 106477597

IUPAC2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)cc(COC)[nH]1
InChIInChI=1S/C12H18N2OS3/c1-3-9-11(18-5-4-17-9)12-13-8(7-15-2)6-10(16)14-12/h6,9,11H,3-5,7H2,1-2H3,(H,13,14,16)
InChIKeyABXDMWPCUVJTCZ-UHFFFAOYSA-N
MW302.49 g/mol
LogP3.59
Rot. Bonds4

About 2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477597) has the molecular formula C12H18N2OS3 and a molecular weight of 302.49 g/mol. Its IUPAC name is 2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477597
Molecular FormulaC12H18N2OS3
Molecular Weight302.49 g/mol
Exact Mass302.06
IUPAC Name2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)cc(COC)[nH]1
InChIInChI=1S/C12H18N2OS3/c1-3-9-11(18-5-4-17-9)12-13-8(7-15-2)6-10(16)14-12/h6,9,11H,3-5,7H2,1-2H3,(H,13,14,16)
InChIKeyABXDMWPCUVJTCZ-UHFFFAOYSA-N
XLogP3.59
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 53.59
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-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477597) is 2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is CCC1SCCSC1c1nc(=S)cc(COC)[nH]1.
What is the InChIKey of 2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is ABXDMWPCUVJTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS3/c1-3-9-11(18-5-4-17-9)12-13-8(7-15-2)6-10(16)14-12/h6,9,11H,3-5,7H2,1-2H3,(H,13,14,16).
What are the key properties of 2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 302.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).