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

C15H14Br2N2S — CID 106482206

IUPAC5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
SMILESS=c1nc(-c2ccc(Br)cc2)[nH]c(C2CCCC2)c1Br
InChIInChI=1S/C15H14Br2N2S/c16-11-7-5-10(6-8-11)14-18-13(9-3-1-2-4-9)12(17)15(20)19-14/h5-9H,1-4H2,(H,18,19,20)
InChIKeyQXXXDBAGMROQND-UHFFFAOYSA-N
MW414.17 g/mol
LogP5.99
Rot. Bonds2

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

5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione (PubChem CID 106482206) has the molecular formula C15H14Br2N2S and a molecular weight of 414.17 g/mol. Its IUPAC name is 5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
PubChem CID106482206
Molecular FormulaC15H14Br2N2S
Molecular Weight414.17 g/mol
Exact Mass411.92
IUPAC Name5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
SMILESS=c1nc(-c2ccc(Br)cc2)[nH]c(C2CCCC2)c1Br
InChIInChI=1S/C15H14Br2N2S/c16-11-7-5-10(6-8-11)14-18-13(9-3-1-2-4-9)12(17)15(20)19-14/h5-9H,1-4H2,(H,18,19,20)
InChIKeyQXXXDBAGMROQND-UHFFFAOYSA-N
XLogP5.99
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.17
LogP ≤ 55.99
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-cyclopropyl-2-pyridin-4-yl-1H-pyrimidine-4-thione
CID 106480322
5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482201
5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione
CID 106482112
5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione
CID 106480439
5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480361
5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione
CID 106480365
5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione
CID 106482123
5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione
CID 106480484
5-bromo-6-cyclopentyl-2-methyl-1H-pyrimidine-4-thione
CID 106482041
5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione
CID 106480323
5-bromo-6-cyclopentyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106482141
5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106482090

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione (CID 106482206) is 5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione is S=c1nc(-c2ccc(Br)cc2)[nH]c(C2CCCC2)c1Br.
What is the InChIKey of 5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione?
The InChIKey is QXXXDBAGMROQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2S/c16-11-7-5-10(6-8-11)14-18-13(9-3-1-2-4-9)12(17)15(20)19-14/h5-9H,1-4H2,(H,18,19,20).
What are the key properties of 5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione?
5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione has a molecular weight of 414.17 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).