5-bromo-6-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1H-pyrimidine-4-thione

C12H17BrN2O2S2 — CID 106479729

IUPAC5-bromo-6-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(C2CCS(=O)(=O)C2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2O2S2/c1-12(2,3)9-8(13)11(18)15-10(14-9)7-4-5-19(16,17)6-7/h7H,4-6H2,1-3H3,(H,14,15,18)
InChIKeyHCYNYIYKRMYUOW-UHFFFAOYSA-N
MW365.32 g/mol
LogP3.10
Rot. Bonds1

About 5-bromo-6-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1H-pyrimidine-4-thione

5-bromo-6-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106479729) has the molecular formula C12H17BrN2O2S2 and a molecular weight of 365.32 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1H-pyrimidine-4-thione
PubChem CID106479729
Molecular FormulaC12H17BrN2O2S2
Molecular Weight365.32 g/mol
Exact Mass363.99
IUPAC Name5-bromo-6-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(C2CCS(=O)(=O)C2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2O2S2/c1-12(2,3)9-8(13)11(18)15-10(14-9)7-4-5-19(16,17)6-7/h7H,4-6H2,1-3H3,(H,14,15,18)
InChIKeyHCYNYIYKRMYUOW-UHFFFAOYSA-N
XLogP3.10
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 53.10
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-6-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1H-pyrimidine-4-thione (CID 106479729) is 5-bromo-6-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1H-pyrimidine-4-thione is CC(C)(C)c1[nH]c(C2CCS(=O)(=O)C2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is HCYNYIYKRMYUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S2/c1-12(2,3)9-8(13)11(18)15-10(14-9)7-4-5-19(16,17)6-7/h7H,4-6H2,1-3H3,(H,14,15,18).
What are the key properties of 5-bromo-6-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 365.32 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).