6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-5-methyl-1H-pyrimidine-4-thione

C13H20N2S3 — CID 106478098

IUPAC6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2SCCSC2CC)nc(=S)c1C
InChIInChI=1S/C13H20N2S3/c1-4-9-8(3)13(16)15-12(14-9)11-10(5-2)17-6-7-18-11/h10-11H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyGMOSPTYGHTYUES-UHFFFAOYSA-N
MW300.52 g/mol
LogP4.31
Rot. Bonds3

About 6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-5-methyl-1H-pyrimidine-4-thione

6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106478098) has the molecular formula C13H20N2S3 and a molecular weight of 300.52 g/mol. Its IUPAC name is 6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-5-methyl-1H-pyrimidine-4-thione
PubChem CID106478098
Molecular FormulaC13H20N2S3
Molecular Weight300.52 g/mol
Exact Mass300.08
IUPAC Name6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2SCCSC2CC)nc(=S)c1C
InChIInChI=1S/C13H20N2S3/c1-4-9-8(3)13(16)15-12(14-9)11-10(5-2)17-6-7-18-11/h10-11H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyGMOSPTYGHTYUES-UHFFFAOYSA-N
XLogP4.31
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475059
6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475134
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475183
2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475290
2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475316
6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475392
6-propan-2-yl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106475508
2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475540
2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475568
6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475819
6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475820
6-tert-butyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475895

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-5-methyl-1H-pyrimidine-4-thione (CID 106478098) is 6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-5-methyl-1H-pyrimidine-4-thione is CCc1[nH]c(C2SCCSC2CC)nc(=S)c1C.
What is the InChIKey of 6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is GMOSPTYGHTYUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S3/c1-4-9-8(3)13(16)15-12(14-9)11-10(5-2)17-6-7-18-11/h10-11H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-5-methyl-1H-pyrimidine-4-thione?
6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 300.52 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).