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

C9H13BrN2S — CID 106479159

IUPAC5-bromo-6-methyl-2-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC(C)C)nc(=S)c1Br
InChIInChI=1S/C9H13BrN2S/c1-5(2)4-7-11-6(3)8(10)9(13)12-7/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyMPWJMFMVOWREQM-UHFFFAOYSA-N
MW261.19 g/mol
LogP3.41
Rot. Bonds2

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

5-bromo-6-methyl-2-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106479159) has the molecular formula C9H13BrN2S and a molecular weight of 261.19 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106479159
Molecular FormulaC9H13BrN2S
Molecular Weight261.19 g/mol
Exact Mass260.00
IUPAC Name5-bromo-6-methyl-2-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC(C)C)nc(=S)c1Br
InChIInChI=1S/C9H13BrN2S/c1-5(2)4-7-11-6(3)8(10)9(13)12-7/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyMPWJMFMVOWREQM-UHFFFAOYSA-N
XLogP3.41
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 53.41
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
5-bromo-6-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106480054
5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106481063
5-bromo-6-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 113839738
5,6-dimethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077026
2-butan-2-yl-6-methyl-1H-pyrimidine-4-thione
CID 106475744
5,6-dimethyl-2-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106476752
2-butan-2-yl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476766
5-bromo-2-cyclopentyl-6-methyl-1H-pyrimidine-4-thione
CID 106478973
5-bromo-2-tert-butyl-6-methyl-1H-pyrimidine-4-thione
CID 106478977
5-bromo-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
CID 106479006
5-bromo-2-(cyclopropylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479022

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106479159) is 5-bromo-6-methyl-2-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(2-methylpropyl)-1H-pyrimidine-4-thione is Cc1[nH]c(CC(C)C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is MPWJMFMVOWREQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2S/c1-5(2)4-7-11-6(3)8(10)9(13)12-7/h5H,4H2,1-3H3,(H,11,12,13).
What are the key properties of 5-bromo-6-methyl-2-(2-methylpropyl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 261.19 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).