5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione

C9H13BrN2S — CID 106478977

IUPAC5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C(C)(C)C)nc(=S)c1Br
InChIInChI=1S/C9H13BrN2S/c1-5-6(10)7(13)12-8(11-5)9(2,3)4/h1-4H3,(H,11,12,13)
InChIKeyYHAOUQZSJBYCFI-UHFFFAOYSA-N
MW261.19 g/mol
LogP3.51
Rot. Bonds

About 5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione

5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106478977) has the molecular formula C9H13BrN2S and a molecular weight of 261.19 g/mol. Its IUPAC name is 5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID106478977
Molecular FormulaC9H13BrN2S
Molecular Weight261.19 g/mol
Exact Mass260.00
IUPAC Name5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C(C)(C)C)nc(=S)c1Br
InChIInChI=1S/C9H13BrN2S/c1-5-6(10)7(13)12-8(11-5)9(2,3)4/h1-4H3,(H,11,12,13)
InChIKeyYHAOUQZSJBYCFI-UHFFFAOYSA-N
XLogP3.51
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479035
2-ethyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 94077048
2-tert-butyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476580
5-bromo-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
CID 106479006
5-bromo-6-methyl-2-(1-methylcyclopropyl)-1H-pyrimidine-4-thione
CID 106479071
5-bromo-2-[2-(dimethylamino)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479108
5-bromo-6-methyl-2-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106479159
5-bromo-2-butan-2-yl-6-methyl-1H-pyrimidine-4-thione
CID 106479172
5-bromo-2-(2,2-dimethylpropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479178
5-bromo-2-butyl-6-methyl-1H-pyrimidine-4-thione
CID 106479184
5-bromo-2-tert-butyl-6-propyl-1H-pyrimidine-4-thione
CID 106479234
5-bromo-6-tert-butyl-2-methyl-1H-pyrimidine-4-thione
CID 106479498

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione (CID 106478977) is 5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione is Cc1[nH]c(C(C)(C)C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is YHAOUQZSJBYCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2S/c1-5-6(10)7(13)12-8(11-5)9(2,3)4/h1-4H3,(H,11,12,13).
What are the key properties of 5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 261.19 g/mol, XLogP of 3.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).