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

C11H13BrN2OS2 — CID 106480463

IUPAC5-bromo-6-cyclopropyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
SMILESS=c1nc(C2CSCCO2)[nH]c(C2CC2)c1Br
InChIInChI=1S/C11H13BrN2OS2/c12-8-9(6-1-2-6)13-10(14-11(8)16)7-5-17-4-3-15-7/h6-7H,1-5H2,(H,13,14,16)
InChIKeyOLHRDBXUXUIZGI-UHFFFAOYSA-N
MW333.28 g/mol
LogP3.58
Rot. Bonds2

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

5-bromo-6-cyclopropyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106480463) has the molecular formula C11H13BrN2OS2 and a molecular weight of 333.28 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106480463
Molecular FormulaC11H13BrN2OS2
Molecular Weight333.28 g/mol
Exact Mass331.97
IUPAC Name5-bromo-6-cyclopropyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
SMILESS=c1nc(C2CSCCO2)[nH]c(C2CC2)c1Br
InChIInChI=1S/C11H13BrN2OS2/c12-8-9(6-1-2-6)13-10(14-11(8)16)7-5-17-4-3-15-7/h6-7H,1-5H2,(H,13,14,16)
InChIKeyOLHRDBXUXUIZGI-UHFFFAOYSA-N
XLogP3.58
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 53.58
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-cyclopropyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione (CID 106480463) is 5-bromo-6-cyclopropyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione is S=c1nc(C2CSCCO2)[nH]c(C2CC2)c1Br.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is OLHRDBXUXUIZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS2/c12-8-9(6-1-2-6)13-10(14-11(8)16)7-5-17-4-3-15-7/h6-7H,1-5H2,(H,13,14,16).
What are the key properties of 5-bromo-6-cyclopropyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 333.28 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).