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

C12H17BrN2S3 — CID 106481257

IUPAC5-bromo-2-(1,4-dithian-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(C2CSCCS2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2S3/c1-7(2)5-8-10(13)12(16)15-11(14-8)9-6-17-3-4-18-9/h7,9H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyUVAQGDJYLQSKHU-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.62
Rot. Bonds3

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

5-bromo-2-(1,4-dithian-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481257) has the molecular formula C12H17BrN2S3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 5-bromo-2-(1,4-dithian-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1,4-dithian-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481257
Molecular FormulaC12H17BrN2S3
Molecular Weight365.39 g/mol
Exact Mass363.97
IUPAC Name5-bromo-2-(1,4-dithian-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(C2CSCCS2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2S3/c1-7(2)5-8-10(13)12(16)15-11(14-8)9-6-17-3-4-18-9/h7,9H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyUVAQGDJYLQSKHU-UHFFFAOYSA-N
XLogP4.62
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.62
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 5-bromo-2-(1,4-dithian-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1,4-dithian-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481257) is 5-bromo-2-(1,4-dithian-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1,4-dithian-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1,4-dithian-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CC(C)Cc1[nH]c(C2CSCCS2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(1,4-dithian-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is UVAQGDJYLQSKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S3/c1-7(2)5-8-10(13)12(16)15-11(14-8)9-6-17-3-4-18-9/h7,9H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of 5-bromo-2-(1,4-dithian-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
5-bromo-2-(1,4-dithian-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 365.39 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-dithian-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).