5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione

C14H21BrN2S — CID 106482192

IUPAC5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)Cc1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C14H21BrN2S/c1-14(2,3)8-10-16-12(9-6-4-5-7-9)11(15)13(18)17-10/h9H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyYPYGHWMVYSEJDE-UHFFFAOYSA-N
MW329.31 g/mol
LogP5.15
Rot. Bonds2

About 5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione

5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106482192) has the molecular formula C14H21BrN2S and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione
PubChem CID106482192
Molecular FormulaC14H21BrN2S
Molecular Weight329.31 g/mol
Exact Mass328.06
IUPAC Name5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)Cc1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C14H21BrN2S/c1-14(2,3)8-10-16-12(9-6-4-5-7-9)11(15)13(18)17-10/h9H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyYPYGHWMVYSEJDE-UHFFFAOYSA-N
XLogP5.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.31
LogP ≤ 55.15
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-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione (CID 106482192) is 5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione is CC(C)(C)Cc1nc(=S)c(Br)c(C2CCCC2)[nH]1.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is YPYGHWMVYSEJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S/c1-14(2,3)8-10-16-12(9-6-4-5-7-9)11(15)13(18)17-10/h9H,4-8H2,1-3H3,(H,16,17,18).
What are the key properties of 5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 329.31 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).