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

C10H14N2S3 — CID 106476316

IUPAC2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
SMILESCCC1SCCSC1c1nccc(=S)[nH]1
InChIInChI=1S/C10H14N2S3/c1-2-7-9(15-6-5-14-7)10-11-4-3-8(13)12-10/h3-4,7,9H,2,5-6H2,1H3,(H,11,12,13)
InChIKeyDYMRGAWEJVJILE-UHFFFAOYSA-N
MW258.44 g/mol
LogP3.44
Rot. Bonds2

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

2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione (PubChem CID 106476316) has the molecular formula C10H14N2S3 and a molecular weight of 258.44 g/mol. Its IUPAC name is 2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
PubChem CID106476316
Molecular FormulaC10H14N2S3
Molecular Weight258.44 g/mol
Exact Mass258.03
IUPAC Name2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
SMILESCCC1SCCSC1c1nccc(=S)[nH]1
InChIInChI=1S/C10H14N2S3/c1-2-7-9(15-6-5-14-7)10-11-4-3-8(13)12-10/h3-4,7,9H,2,5-6H2,1H3,(H,11,12,13)
InChIKeyDYMRGAWEJVJILE-UHFFFAOYSA-N
XLogP3.44
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.44
LogP ≤ 53.44
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)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione (CID 106476316) is 2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione is CCC1SCCSC1c1nccc(=S)[nH]1.
What is the InChIKey of 2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is DYMRGAWEJVJILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S3/c1-2-7-9(15-6-5-14-7)10-11-4-3-8(13)12-10/h3-4,7,9H,2,5-6H2,1H3,(H,11,12,13).
What are the key properties of 2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 258.44 g/mol, XLogP of 3.44, 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)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).