5-bromo-2-(2,2-dimethylpropyl)-1H-pyrimidine-6-thione

C9H13BrN2S — CID 106480975

IUPAC5-bromo-2-(2,2-dimethylpropyl)-1H-pyrimidine-6-thione
SMILESCC(C)(C)Cc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C9H13BrN2S/c1-9(2,3)4-7-11-5-6(10)8(13)12-7/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyIMSYEWNUHCAVBM-UHFFFAOYSA-N
MW261.19 g/mol
LogP3.49
Rot. Bonds1

About 5-bromo-2-(2,2-dimethylpropyl)-1H-pyrimidine-6-thione

5-bromo-2-(2,2-dimethylpropyl)-1H-pyrimidine-6-thione (PubChem CID 106480975) has the molecular formula C9H13BrN2S and a molecular weight of 261.19 g/mol. Its IUPAC name is 5-bromo-2-(2,2-dimethylpropyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(2,2-dimethylpropyl)-1H-pyrimidine-6-thione
PubChem CID106480975
Molecular FormulaC9H13BrN2S
Molecular Weight261.19 g/mol
Exact Mass260.00
IUPAC Name5-bromo-2-(2,2-dimethylpropyl)-1H-pyrimidine-6-thione
SMILESCC(C)(C)Cc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C9H13BrN2S/c1-9(2,3)4-7-11-5-6(10)8(13)12-7/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyIMSYEWNUHCAVBM-UHFFFAOYSA-N
XLogP3.49
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 53.49
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

2-(2,2-Dimethylpropyl)-3,4-dihydropyrimidine-4-thione
CID 106476519
5-bromo-2-(3-methylbutyl)-1H-pyrimidine-6-thione
CID 106480796
5-bromo-2-(cyclopropylmethyl)-1H-pyrimidine-6-thione
CID 106480811
5-bromo-2-(1-methylcyclopropyl)-1H-pyrimidine-6-thione
CID 106480866
5-bromo-2-[2-(diethylamino)ethyl]-1H-pyrimidine-6-thione
CID 106480879
5-bromo-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-6-thione
CID 106480904
5-bromo-2-cyclobutyl-1H-pyrimidine-6-thione
CID 106480933
5-bromo-2-butan-2-yl-1H-pyrimidine-6-thione
CID 106480971
5-bromo-2-(2-methylcyclopropyl)-1H-pyrimidine-6-thione
CID 106481010
5-bromo-2-(2,2-dimethylcyclopropyl)-1H-pyrimidine-6-thione
CID 107924915
5-bromo-2-tert-butyl-1H-pyrimidine-6-thione
CID 121602270
5-bromo-2-propyl-1H-pyrimidine-6-thione
CID 121602271

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2-dimethylpropyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(2,2-dimethylpropyl)-1H-pyrimidine-6-thione (CID 106480975) is 5-bromo-2-(2,2-dimethylpropyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(2,2-dimethylpropyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(2,2-dimethylpropyl)-1H-pyrimidine-6-thione is CC(C)(C)Cc1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-(2,2-dimethylpropyl)-1H-pyrimidine-6-thione?
The InChIKey is IMSYEWNUHCAVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2S/c1-9(2,3)4-7-11-5-6(10)8(13)12-7/h5H,4H2,1-3H3,(H,11,12,13).
What are the key properties of 5-bromo-2-(2,2-dimethylpropyl)-1H-pyrimidine-6-thione?
5-bromo-2-(2,2-dimethylpropyl)-1H-pyrimidine-6-thione has a molecular weight of 261.19 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2-dimethylpropyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).