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

C14H12Br2N2S — CID 106480483

IUPAC5-bromo-2-[(2-bromophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1nc(Cc2ccccc2Br)[nH]c(C2CC2)c1Br
InChIInChI=1S/C14H12Br2N2S/c15-10-4-2-1-3-9(10)7-11-17-13(8-5-6-8)12(16)14(19)18-11/h1-4,8H,5-7H2,(H,17,18,19)
InChIKeyBKWRHFOZJRGFQW-UHFFFAOYSA-N
MW400.14 g/mol
LogP5.13
Rot. Bonds3

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

5-bromo-2-[(2-bromophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione (PubChem CID 106480483) has the molecular formula C14H12Br2N2S and a molecular weight of 400.14 g/mol. Its IUPAC name is 5-bromo-2-[(2-bromophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[(2-bromophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
PubChem CID106480483
Molecular FormulaC14H12Br2N2S
Molecular Weight400.14 g/mol
Exact Mass397.91
IUPAC Name5-bromo-2-[(2-bromophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1nc(Cc2ccccc2Br)[nH]c(C2CC2)c1Br
InChIInChI=1S/C14H12Br2N2S/c15-10-4-2-1-3-9(10)7-11-17-13(8-5-6-8)12(16)14(19)18-11/h1-4,8H,5-7H2,(H,17,18,19)
InChIKeyBKWRHFOZJRGFQW-UHFFFAOYSA-N
XLogP5.13
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.14
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[(2-bromophenyl)methyl]-6-cyclopropyl-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-2-[(2-bromophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[(2-bromophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione (CID 106480483) is 5-bromo-2-[(2-bromophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[(2-bromophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[(2-bromophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione is S=c1nc(Cc2ccccc2Br)[nH]c(C2CC2)c1Br.
What is the InChIKey of 5-bromo-2-[(2-bromophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione?
The InChIKey is BKWRHFOZJRGFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2S/c15-10-4-2-1-3-9(10)7-11-17-13(8-5-6-8)12(16)14(19)18-11/h1-4,8H,5-7H2,(H,17,18,19).
What are the key properties of 5-bromo-2-[(2-bromophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione?
5-bromo-2-[(2-bromophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione has a molecular weight of 400.14 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-bromophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).