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

C10H13BrN2S3 — CID 106478989

IUPAC5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2SCCSC2C)nc(=S)c1Br
InChIInChI=1S/C10H13BrN2S3/c1-5-7(11)10(14)13-9(12-5)8-6(2)15-3-4-16-8/h6,8H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyQIQONVIKNFLHIA-UHFFFAOYSA-N
MW337.33 g/mol
LogP4.12
Rot. Bonds1

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

5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106478989) has the molecular formula C10H13BrN2S3 and a molecular weight of 337.33 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106478989
Molecular FormulaC10H13BrN2S3
Molecular Weight337.33 g/mol
Exact Mass335.94
IUPAC Name5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2SCCSC2C)nc(=S)c1Br
InChIInChI=1S/C10H13BrN2S3/c1-5-7(11)10(14)13-9(12-5)8-6(2)15-3-4-16-8/h6,8H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyQIQONVIKNFLHIA-UHFFFAOYSA-N
XLogP4.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475567
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-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476593
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-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
5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479103

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (CID 106478989) is 5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is Cc1[nH]c(C2SCCSC2C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is QIQONVIKNFLHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S3/c1-5-7(11)10(14)13-9(12-5)8-6(2)15-3-4-16-8/h6,8H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of 5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 337.33 g/mol, XLogP of 4.12, 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-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).