5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione

C9H11BrN2S3 — CID 106480778

IUPAC5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
SMILESCC1SCCSC1c1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C9H11BrN2S3/c1-5-7(15-3-2-14-5)8-11-4-6(10)9(13)12-8/h4-5,7H,2-3H2,1H3,(H,11,12,13)
InChIKeyCKMLLQHOJIFVPK-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.81
Rot. Bonds1

About 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione

5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione (PubChem CID 106480778) has the molecular formula C9H11BrN2S3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
PubChem CID106480778
Molecular FormulaC9H11BrN2S3
Molecular Weight323.31 g/mol
Exact Mass321.93
IUPAC Name5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
SMILESCC1SCCSC1c1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C9H11BrN2S3/c1-5-7(15-3-2-14-5)8-11-4-6(10)9(13)12-8/h4-5,7H,2-3H2,1H3,(H,11,12,13)
InChIKeyCKMLLQHOJIFVPK-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-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

2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106476315
2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106476316
2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106476458
2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106476564
5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106478989
5-bromo-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106480776
5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106480779
5-bromo-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione
CID 106480787
5-bromo-2-(thian-2-yl)-1H-pyrimidine-6-thione
CID 106480865
5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106480896
5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106480897
5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106480899

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione (CID 106480778) is 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione is CC1SCCSC1c1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is CKMLLQHOJIFVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2S3/c1-5-7(15-3-2-14-5)8-11-4-6(10)9(13)12-8/h4-5,7H,2-3H2,1H3,(H,11,12,13).
What are the key properties of 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 323.31 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).