5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione

C12H17BrN2S — CID 106482090

IUPAC5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C12H17BrN2S/c1-7(2)11-14-10(8-5-3-4-6-8)9(13)12(16)15-11/h7-8H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyGQXJELNRZPXICH-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.68
Rot. Bonds2

About 5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione

5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106482090) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106482090
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C12H17BrN2S/c1-7(2)11-14-10(8-5-3-4-6-8)9(13)12(16)15-11/h7-8H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyGQXJELNRZPXICH-UHFFFAOYSA-N
XLogP4.68
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.68
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-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione (CID 106482090) is 5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1nc(=S)c(Br)c(C2CCCC2)[nH]1.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is GQXJELNRZPXICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-7(2)11-14-10(8-5-3-4-6-8)9(13)12(16)15-11/h7-8H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of 5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 301.25 g/mol, XLogP of 4.68, 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-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).