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

C9H11BrN2OS2 — CID 106479185

IUPAC5-bromo-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CSCCO2)nc(=S)c1Br
InChIInChI=1S/C9H11BrN2OS2/c1-5-7(10)9(14)12-8(11-5)6-4-15-3-2-13-6/h6H,2-4H2,1H3,(H,11,12,14)
InChIKeyFWRUTZNVLUMBFP-UHFFFAOYSA-N
MW307.24 g/mol
LogP3.01
Rot. Bonds1

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

5-bromo-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106479185) has the molecular formula C9H11BrN2OS2 and a molecular weight of 307.24 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106479185
Molecular FormulaC9H11BrN2OS2
Molecular Weight307.24 g/mol
Exact Mass305.95
IUPAC Name5-bromo-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CSCCO2)nc(=S)c1Br
InChIInChI=1S/C9H11BrN2OS2/c1-5-7(10)9(14)12-8(11-5)6-4-15-3-2-13-6/h6H,2-4H2,1H3,(H,11,12,14)
InChIKeyFWRUTZNVLUMBFP-UHFFFAOYSA-N
XLogP3.01
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-bromo-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
CID 106475755
5,6-dimethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
CID 106476779
6-ethyl-5-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
CID 106478290
5-bromo-2-(1-ethoxyethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479066
5-bromo-2-(1-ethoxypropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479077
5-bromo-2-(1-methoxyethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479144
5-bromo-2-(1,4-oxathian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479448
5-bromo-6-tert-butyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
CID 106479693
5-bromo-6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
CID 106479949
5-bromo-6-cyclopropyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
CID 106480463
5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480647
5-bromo-6-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
CID 106480717

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione (CID 106479185) is 5-bromo-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione is Cc1[nH]c(C2CSCCO2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is FWRUTZNVLUMBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2OS2/c1-5-7(10)9(14)12-8(11-5)6-4-15-3-2-13-6/h6H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 5-bromo-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 307.24 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).