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

C9H11BrN2S — CID 107924915

IUPAC5-bromo-2-(2,2-dimethylcyclopropyl)-1H-pyrimidine-6-thione
SMILESCC1(C)CC1c1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C9H11BrN2S/c1-9(2)3-5(9)7-11-4-6(10)8(13)12-7/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyBSLYZYPQQVUGBZ-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.42
Rot. Bonds1

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

5-bromo-2-(2,2-dimethylcyclopropyl)-1H-pyrimidine-6-thione (PubChem CID 107924915) has the molecular formula C9H11BrN2S and a molecular weight of 259.17 g/mol. Its IUPAC name is 5-bromo-2-(2,2-dimethylcyclopropyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(2,2-dimethylcyclopropyl)-1H-pyrimidine-6-thione
PubChem CID107924915
Molecular FormulaC9H11BrN2S
Molecular Weight259.17 g/mol
Exact Mass257.98
IUPAC Name5-bromo-2-(2,2-dimethylcyclopropyl)-1H-pyrimidine-6-thione
SMILESCC1(C)CC1c1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C9H11BrN2S/c1-9(2)3-5(9)7-11-4-6(10)8(13)12-7/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyBSLYZYPQQVUGBZ-UHFFFAOYSA-N
XLogP3.42
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,2-dimethylcyclopropyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(2,2-dimethylcyclopropyl)-1H-pyrimidine-6-thione (CID 107924915) is 5-bromo-2-(2,2-dimethylcyclopropyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(2,2-dimethylcyclopropyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(2,2-dimethylcyclopropyl)-1H-pyrimidine-6-thione is CC1(C)CC1c1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-(2,2-dimethylcyclopropyl)-1H-pyrimidine-6-thione?
The InChIKey is BSLYZYPQQVUGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2S/c1-9(2)3-5(9)7-11-4-6(10)8(13)12-7/h4-5H,3H2,1-2H3,(H,11,12,13).
What are the key properties of 5-bromo-2-(2,2-dimethylcyclopropyl)-1H-pyrimidine-6-thione?
5-bromo-2-(2,2-dimethylcyclopropyl)-1H-pyrimidine-6-thione has a molecular weight of 259.17 g/mol, XLogP of 3.42, 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-dimethylcyclopropyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 107924915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).