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

C9H13BrN2S — CID 106479498

IUPAC5-bromo-6-tert-butyl-2-methyl-1H-pyrimidine-4-thione
SMILESCc1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C9H13BrN2S/c1-5-11-7(9(2,3)4)6(10)8(13)12-5/h1-4H3,(H,11,12,13)
InChIKeyQVJVWHAGAGOIRP-UHFFFAOYSA-N
MW261.19 g/mol
LogP3.51
Rot. Bonds

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

5-bromo-6-tert-butyl-2-methyl-1H-pyrimidine-4-thione (PubChem CID 106479498) has the molecular formula C9H13BrN2S and a molecular weight of 261.19 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-methyl-1H-pyrimidine-4-thione
PubChem CID106479498
Molecular FormulaC9H13BrN2S
Molecular Weight261.19 g/mol
Exact Mass260.00
IUPAC Name5-bromo-6-tert-butyl-2-methyl-1H-pyrimidine-4-thione
SMILESCc1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C9H13BrN2S/c1-5-11-7(9(2,3)4)6(10)8(13)12-5/h1-4H3,(H,11,12,13)
InChIKeyQVJVWHAGAGOIRP-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-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479259
5-bromo-6-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479287
5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479530
5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479558
5-bromo-6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479763
5-bromo-6-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479788
5-bromo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106480027
5-bromo-6-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106480054
5-ethyl-2,6-dimethyl-1H-pyrimidine-4-thione
CID 94077039
6-ethyl-2,5-dimethyl-1H-pyrimidine-4-thione
CID 94077040
2,5-diethyl-6-methyl-1H-pyrimidine-4-thione
CID 94077050
2,6-diethyl-5-methyl-1H-pyrimidine-4-thione
CID 94077051

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-methyl-1H-pyrimidine-4-thione (CID 106479498) is 5-bromo-6-tert-butyl-2-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-methyl-1H-pyrimidine-4-thione is Cc1nc(=S)c(Br)c(C(C)(C)C)[nH]1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-methyl-1H-pyrimidine-4-thione?
The InChIKey is QVJVWHAGAGOIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2S/c1-5-11-7(9(2,3)4)6(10)8(13)12-5/h1-4H3,(H,11,12,13).
What are the key properties of 5-bromo-6-tert-butyl-2-methyl-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-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-6-tert-butyl-2-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).