5-bromo-6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione

C13H19BrN2S — CID 106479495

IUPAC5-bromo-6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(C2CCCC2)nc(=S)c1Br
InChIInChI=1S/C13H19BrN2S/c1-13(2,3)10-9(14)12(17)16-11(15-10)8-6-4-5-7-8/h8H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyZZSKTPQFLPUALN-UHFFFAOYSA-N
MW315.28 g/mol
LogP4.86
Rot. Bonds1

About 5-bromo-6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione

5-bromo-6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione (PubChem CID 106479495) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione
PubChem CID106479495
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name5-bromo-6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(C2CCCC2)nc(=S)c1Br
InChIInChI=1S/C13H19BrN2S/c1-13(2,3)10-9(14)12(17)16-11(15-10)8-6-4-5-7-8/h8H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyZZSKTPQFLPUALN-UHFFFAOYSA-N
XLogP4.86
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 54.86
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

5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106482093
5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113839877
2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 114217015
5-bromo-2-(3,3-difluorocyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 114217019
5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 114217020
2-cyclopentyl-6-propyl-1H-pyrimidine-4-thione
CID 106475044
2-cyclopentyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475301
2-(3-methylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475415
6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione
CID 106475802
6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
CID 106475920
6-tert-butyl-2-(3-ethylcyclopentyl)-1H-pyrimidine-4-thione
CID 106475998
2-cyclopentyl-6-ethyl-1H-pyrimidine-4-thione
CID 106476053

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione (CID 106479495) is 5-bromo-6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione is CC(C)(C)c1[nH]c(C2CCCC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione?
The InChIKey is ZZSKTPQFLPUALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-13(2,3)10-9(14)12(17)16-11(15-10)8-6-4-5-7-8/h8H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of 5-bromo-6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione has a molecular weight of 315.28 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).