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

C9H11BrN2S3 — CID 106479218

IUPAC5-bromo-2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CSCCS2)nc(=S)c1Br
InChIInChI=1S/C9H11BrN2S3/c1-5-7(10)9(13)12-8(11-5)6-4-14-2-3-15-6/h6H,2-4H2,1H3,(H,11,12,13)
InChIKeyCLBSUOGRBJXYKI-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.73
Rot. Bonds1

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

5-bromo-2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479218) has the molecular formula C9H11BrN2S3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 5-bromo-2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479218
Molecular FormulaC9H11BrN2S3
Molecular Weight323.31 g/mol
Exact Mass321.93
IUPAC Name5-bromo-2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CSCCS2)nc(=S)c1Br
InChIInChI=1S/C9H11BrN2S3/c1-5-7(10)9(13)12-8(11-5)6-4-14-2-3-15-6/h6H,2-4H2,1H3,(H,11,12,13)
InChIKeyCLBSUOGRBJXYKI-UHFFFAOYSA-N
XLogP3.73
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(1,4-dithian-2-yl)-6-methyl-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-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475567
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475692
2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475790
5,6-dimethyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476592
2-(1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476812
5-bromo-2-(cyclopentylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106478987
5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106478989
5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106478990
5-bromo-6-methyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106478998
5-bromo-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106479070
5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106479100
5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479101

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione (CID 106479218) is 5-bromo-2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CSCCS2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is CLBSUOGRBJXYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2S3/c1-5-7(10)9(13)12-8(11-5)6-4-14-2-3-15-6/h6H,2-4H2,1H3,(H,11,12,13).
What are the key properties of 5-bromo-2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 323.31 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).