5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione

C14H11BrF2N2S — CID 106480403

IUPAC5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione
SMILESFc1cc(F)cc(Cc2nc(=S)c(Br)c(C3CC3)[nH]2)c1
InChIInChI=1S/C14H11BrF2N2S/c15-12-13(8-1-2-8)18-11(19-14(12)20)5-7-3-9(16)6-10(17)4-7/h3-4,6,8H,1-2,5H2,(H,18,19,20)
InChIKeyUUYCDQXOLSNBSC-UHFFFAOYSA-N
MW357.22 g/mol
LogP4.65
Rot. Bonds3

About 5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione

5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione (PubChem CID 106480403) has the molecular formula C14H11BrF2N2S and a molecular weight of 357.22 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione
PubChem CID106480403
Molecular FormulaC14H11BrF2N2S
Molecular Weight357.22 g/mol
Exact Mass355.98
IUPAC Name5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione
SMILESFc1cc(F)cc(Cc2nc(=S)c(Br)c(C3CC3)[nH]2)c1
InChIInChI=1S/C14H11BrF2N2S/c15-12-13(8-1-2-8)18-11(19-14(12)20)5-7-3-9(16)6-10(17)4-7/h3-4,6,8H,1-2,5H2,(H,18,19,20)
InChIKeyUUYCDQXOLSNBSC-UHFFFAOYSA-N
XLogP4.65
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione (CID 106480403) is 5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione is Fc1cc(F)cc(Cc2nc(=S)c(Br)c(C3CC3)[nH]2)c1.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione?
The InChIKey is UUYCDQXOLSNBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2S/c15-12-13(8-1-2-8)18-11(19-14(12)20)5-7-3-9(16)6-10(17)4-7/h3-4,6,8H,1-2,5H2,(H,18,19,20).
What are the key properties of 5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione has a molecular weight of 357.22 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).