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

C10H14N2S3 — CID 106476458

IUPAC2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
SMILESCC1SCC(c2nccc(=S)[nH]2)SC1C
InChIInChI=1S/C10H14N2S3/c1-6-7(2)15-8(5-14-6)10-11-4-3-9(13)12-10/h3-4,6-8H,5H2,1-2H3,(H,11,12,13)
InChIKeyCIJLQYXASNDIKT-UHFFFAOYSA-N
MW258.44 g/mol
LogP3.44
Rot. Bonds1

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

2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione (PubChem CID 106476458) has the molecular formula C10H14N2S3 and a molecular weight of 258.44 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
PubChem CID106476458
Molecular FormulaC10H14N2S3
Molecular Weight258.44 g/mol
Exact Mass258.03
IUPAC Name2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
SMILESCC1SCC(c2nccc(=S)[nH]2)SC1C
InChIInChI=1S/C10H14N2S3/c1-6-7(2)15-8(5-14-6)10-11-4-3-9(13)12-10/h3-4,6-8H,5H2,1-2H3,(H,11,12,13)
InChIKeyCIJLQYXASNDIKT-UHFFFAOYSA-N
XLogP3.44
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
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-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione (CID 106476458) is 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione is CC1SCC(c2nccc(=S)[nH]2)SC1C.
What is the InChIKey of 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is CIJLQYXASNDIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S3/c1-6-7(2)15-8(5-14-6)10-11-4-3-9(13)12-10/h3-4,6-8H,5H2,1-2H3,(H,11,12,13).
What are the key properties of 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 258.44 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).