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

C11H16N2S3 — CID 106475568

IUPAC2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)cc(C)[nH]1
InChIInChI=1S/C11H16N2S3/c1-3-8-10(16-5-4-15-8)11-12-7(2)6-9(14)13-11/h6,8,10H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyHWARKDSGURLODZ-UHFFFAOYSA-N
MW272.46 g/mol
LogP3.75
Rot. Bonds2

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

2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475568) has the molecular formula C11H16N2S3 and a molecular weight of 272.46 g/mol. Its IUPAC name is 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475568
Molecular FormulaC11H16N2S3
Molecular Weight272.46 g/mol
Exact Mass272.05
IUPAC Name2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)cc(C)[nH]1
InChIInChI=1S/C11H16N2S3/c1-3-8-10(16-5-4-15-8)11-12-7(2)6-9(14)13-11/h6,8,10H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyHWARKDSGURLODZ-UHFFFAOYSA-N
XLogP3.75
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione (CID 106475568) is 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione is CCC1SCCSC1c1nc(=S)cc(C)[nH]1.
What is the InChIKey of 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is HWARKDSGURLODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S3/c1-3-8-10(16-5-4-15-8)11-12-7(2)6-9(14)13-11/h6,8,10H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione?
2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 272.46 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).