2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione

C15H15BrN2S — CID 106481904

IUPAC2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CCCC2)[nH]c(-c2cccc(Br)c2)n1
InChIInChI=1S/C15H15BrN2S/c16-12-7-3-6-11(8-12)15-17-13(9-14(19)18-15)10-4-1-2-5-10/h3,6-10H,1-2,4-5H2,(H,17,18,19)
InChIKeyAHKZNEDZXRFHMP-UHFFFAOYSA-N
MW335.27 g/mol
LogP5.23
Rot. Bonds2

About 2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione

2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione (PubChem CID 106481904) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
PubChem CID106481904
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Name2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CCCC2)[nH]c(-c2cccc(Br)c2)n1
InChIInChI=1S/C15H15BrN2S/c16-12-7-3-6-11(8-12)15-17-13(9-14(19)18-15)10-4-1-2-5-10/h3,6-10H,1-2,4-5H2,(H,17,18,19)
InChIKeyAHKZNEDZXRFHMP-UHFFFAOYSA-N
XLogP5.23
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.27
LogP ≤ 55.23
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

6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
CID 106478359
5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480361
2-(5-bromo-2-pyridinyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106478379
6-cyclopentyl-2-(2-methylphenyl)-1H-pyrimidine-4-thione
CID 106481823
2-(4-bromo-3,5-dimethylphenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106478506
6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione
CID 106478535
2-(3-bromophenyl)-4,5-dimethyl-1H-imidazole
CID 82481071
6-cyclopentyl-2-(3,5-dimethyl-2-pyridinyl)-1H-pyrimidine-4-thione
CID 106481815
6-cyclopentyl-2-(3-ethyl-4-pyridinyl)-1H-pyrimidine-4-thione
CID 106481860
6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106481851
6-cyclopropyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione
CID 136696572
6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106482009

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione (CID 106481904) is 2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione is S=c1cc(C2CCCC2)[nH]c(-c2cccc(Br)c2)n1.
What is the InChIKey of 2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione?
The InChIKey is AHKZNEDZXRFHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c16-12-7-3-6-11(8-12)15-17-13(9-14(19)18-15)10-4-1-2-5-10/h3,6-10H,1-2,4-5H2,(H,17,18,19).
What are the key properties of 2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione?
2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione has a molecular weight of 335.27 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).