5-bromo-2-(3,3-dimethylbutyl)-1H-pyrimidine-6-thione

C10H15BrN2S — CID 130921201

IUPAC5-bromo-2-(3,3-dimethylbutyl)-1H-pyrimidine-6-thione
SMILESCC(C)(C)CCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C10H15BrN2S/c1-10(2,3)5-4-8-12-6-7(11)9(14)13-8/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyATQHEIMSHGURDG-UHFFFAOYSA-N
MW275.21 g/mol
LogP3.88
Rot. Bonds2

About 5-bromo-2-(3,3-dimethylbutyl)-1H-pyrimidine-6-thione

5-bromo-2-(3,3-dimethylbutyl)-1H-pyrimidine-6-thione (PubChem CID 130921201) has the molecular formula C10H15BrN2S and a molecular weight of 275.21 g/mol. Its IUPAC name is 5-bromo-2-(3,3-dimethylbutyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(3,3-dimethylbutyl)-1H-pyrimidine-6-thione
PubChem CID130921201
Molecular FormulaC10H15BrN2S
Molecular Weight275.21 g/mol
Exact Mass274.01
IUPAC Name5-bromo-2-(3,3-dimethylbutyl)-1H-pyrimidine-6-thione
SMILESCC(C)(C)CCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C10H15BrN2S/c1-10(2,3)5-4-8-12-6-7(11)9(14)13-8/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyATQHEIMSHGURDG-UHFFFAOYSA-N
XLogP3.88
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 53.88
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-(3,3-dimethylbutyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(3,3-dimethylbutyl)-1H-pyrimidine-6-thione (CID 130921201) is 5-bromo-2-(3,3-dimethylbutyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(3,3-dimethylbutyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(3,3-dimethylbutyl)-1H-pyrimidine-6-thione is CC(C)(C)CCc1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-(3,3-dimethylbutyl)-1H-pyrimidine-6-thione?
The InChIKey is ATQHEIMSHGURDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2S/c1-10(2,3)5-4-8-12-6-7(11)9(14)13-8/h6H,4-5H2,1-3H3,(H,12,13,14).
What are the key properties of 5-bromo-2-(3,3-dimethylbutyl)-1H-pyrimidine-6-thione?
5-bromo-2-(3,3-dimethylbutyl)-1H-pyrimidine-6-thione has a molecular weight of 275.21 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,3-dimethylbutyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 130921201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).