5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione

C8H11BrN2S2 — CID 106480896

IUPAC5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESCC(C)SCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C8H11BrN2S2/c1-5(2)13-4-7-10-3-6(9)8(12)11-7/h3,5H,4H2,1-2H3,(H,10,11,12)
InChIKeyMUBDSOTVDHKLKQ-UHFFFAOYSA-N
MW279.23 g/mol
LogP3.54
Rot. Bonds3

About 5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione

5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione (PubChem CID 106480896) has the molecular formula C8H11BrN2S2 and a molecular weight of 279.23 g/mol. Its IUPAC name is 5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione
PubChem CID106480896
Molecular FormulaC8H11BrN2S2
Molecular Weight279.23 g/mol
Exact Mass277.95
IUPAC Name5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESCC(C)SCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C8H11BrN2S2/c1-5(2)13-4-7-10-3-6(9)8(12)11-7/h3,5H,4H2,1-2H3,(H,10,11,12)
InChIKeyMUBDSOTVDHKLKQ-UHFFFAOYSA-N
XLogP3.54
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione (CID 106480896) is 5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione is CC(C)SCc1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione?
The InChIKey is MUBDSOTVDHKLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2S2/c1-5(2)13-4-7-10-3-6(9)8(12)11-7/h3,5H,4H2,1-2H3,(H,10,11,12).
What are the key properties of 5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione?
5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione has a molecular weight of 279.23 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).