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

C12H17BrN2OS2 — CID 106479693

IUPAC5-bromo-6-tert-butyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(C2CSCCO2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2OS2/c1-12(2,3)9-8(13)11(17)15-10(14-9)7-6-18-5-4-16-7/h7H,4-6H2,1-3H3,(H,14,15,17)
InChIKeyPKPQCCQVFCPFHQ-UHFFFAOYSA-N
MW349.32 g/mol
LogP4.00
Rot. Bonds1

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

5-bromo-6-tert-butyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106479693) has the molecular formula C12H17BrN2OS2 and a molecular weight of 349.32 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106479693
Molecular FormulaC12H17BrN2OS2
Molecular Weight349.32 g/mol
Exact Mass348.00
IUPAC Name5-bromo-6-tert-butyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(C2CSCCO2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2OS2/c1-12(2,3)9-8(13)11(17)15-10(14-9)7-6-18-5-4-16-7/h7H,4-6H2,1-3H3,(H,14,15,17)
InChIKeyPKPQCCQVFCPFHQ-UHFFFAOYSA-N
XLogP4.00
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 54.00
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-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione (CID 106479693) is 5-bromo-6-tert-butyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione is CC(C)(C)c1[nH]c(C2CSCCO2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is PKPQCCQVFCPFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS2/c1-12(2,3)9-8(13)11(17)15-10(14-9)7-6-18-5-4-16-7/h7H,4-6H2,1-3H3,(H,14,15,17).
What are the key properties of 5-bromo-6-tert-butyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 349.32 g/mol, XLogP of 4.00, 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-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).