5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione

C15H13BrF2N2S — CID 106482112

IUPAC5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione
SMILESFc1cc(F)cc(-c2nc(=S)c(Br)c(C3CCCC3)[nH]2)c1
InChIInChI=1S/C15H13BrF2N2S/c16-12-13(8-3-1-2-4-8)19-14(20-15(12)21)9-5-10(17)7-11(18)6-9/h5-8H,1-4H2,(H,19,20,21)
InChIKeyLDGWGKYBBMPAES-UHFFFAOYSA-N
MW371.25 g/mol
LogP5.50
Rot. Bonds2

About 5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione

5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione (PubChem CID 106482112) has the molecular formula C15H13BrF2N2S and a molecular weight of 371.25 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione
PubChem CID106482112
Molecular FormulaC15H13BrF2N2S
Molecular Weight371.25 g/mol
Exact Mass370.00
IUPAC Name5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione
SMILESFc1cc(F)cc(-c2nc(=S)c(Br)c(C3CCCC3)[nH]2)c1
InChIInChI=1S/C15H13BrF2N2S/c16-12-13(8-3-1-2-4-8)19-14(20-15(12)21)9-5-10(17)7-11(18)6-9/h5-8H,1-4H2,(H,19,20,21)
InChIKeyLDGWGKYBBMPAES-UHFFFAOYSA-N
XLogP5.50
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.25
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482201
5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482206
5-bromo-6-cyclopropyl-2-pyridin-4-yl-1H-pyrimidine-4-thione
CID 106480322
5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480361
5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106480403
5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480485
5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479310
5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione
CID 106480439
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-cyclopentyl-2-methyl-1H-pyrimidine-4-thione
CID 106482041
5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione
CID 106480484

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione (CID 106482112) is 5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione is Fc1cc(F)cc(-c2nc(=S)c(Br)c(C3CCCC3)[nH]2)c1.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione?
The InChIKey is LDGWGKYBBMPAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2N2S/c16-12-13(8-3-1-2-4-8)19-14(20-15(12)21)9-5-10(17)7-11(18)6-9/h5-8H,1-4H2,(H,19,20,21).
What are the key properties of 5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione has a molecular weight of 371.25 g/mol, XLogP of 5.50, 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-(3,5-difluorophenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).