5-bromo-2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione

C8H11BrN2S2 — CID 106479215

IUPAC5-bromo-2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCSCc1nc(=S)c(Br)c(C)[nH]1
InChIInChI=1S/C8H11BrN2S2/c1-3-13-4-6-10-5(2)7(9)8(12)11-6/h3-4H2,1-2H3,(H,10,11,12)
InChIKeyVNMKAXBBMLZONY-UHFFFAOYSA-N
MW279.23 g/mol
LogP3.46
Rot. Bonds3

About 5-bromo-2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione

5-bromo-2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479215) has the molecular formula C8H11BrN2S2 and a molecular weight of 279.23 g/mol. Its IUPAC name is 5-bromo-2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479215
Molecular FormulaC8H11BrN2S2
Molecular Weight279.23 g/mol
Exact Mass277.95
IUPAC Name5-bromo-2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCSCc1nc(=S)c(Br)c(C)[nH]1
InChIInChI=1S/C8H11BrN2S2/c1-3-13-4-6-10-5(2)7(9)8(12)11-6/h3-4H2,1-2H3,(H,10,11,12)
InChIKeyVNMKAXBBMLZONY-UHFFFAOYSA-N
XLogP3.46
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione (CID 106479215) is 5-bromo-2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione is CCSCc1nc(=S)c(Br)c(C)[nH]1.
What is the InChIKey of 5-bromo-2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is VNMKAXBBMLZONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2S2/c1-3-13-4-6-10-5(2)7(9)8(12)11-6/h3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 5-bromo-2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 279.23 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).