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

C11H15BrN2S3 — CID 106478990

IUPAC5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)c(Br)c(C)[nH]1
InChIInChI=1S/C11H15BrN2S3/c1-3-7-9(17-5-4-16-7)10-13-6(2)8(12)11(15)14-10/h7,9H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyILDIYBRJBLDGKE-UHFFFAOYSA-N
MW351.36 g/mol
LogP4.51
Rot. Bonds2

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

5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106478990) has the molecular formula C11H15BrN2S3 and a molecular weight of 351.36 g/mol. Its IUPAC name is 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106478990
Molecular FormulaC11H15BrN2S3
Molecular Weight351.36 g/mol
Exact Mass349.96
IUPAC Name5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)c(Br)c(C)[nH]1
InChIInChI=1S/C11H15BrN2S3/c1-3-7-9(17-5-4-16-7)10-13-6(2)8(12)11(15)14-10/h7,9H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyILDIYBRJBLDGKE-UHFFFAOYSA-N
XLogP4.51
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.51
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

2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475568
6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475648
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
5,6-dimethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476670
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-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-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione (CID 106478990) is 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione is CCC1SCCSC1c1nc(=S)c(Br)c(C)[nH]1.
What is the InChIKey of 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is ILDIYBRJBLDGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S3/c1-3-7-9(17-5-4-16-7)10-13-6(2)8(12)11(15)14-10/h7,9H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 351.36 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).