5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione

C15H16BrClN2S — CID 106481200

IUPAC5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(Cc2ccc(Cl)cc2)nc(=S)c1Br
InChIInChI=1S/C15H16BrClN2S/c1-9(2)7-12-14(16)15(20)19-13(18-12)8-10-3-5-11(17)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,18,19,20)
InChIKeyRSJWYLQJPXCNID-UHFFFAOYSA-N
MW371.73 g/mol
LogP5.34
Rot. Bonds4

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

5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481200) has the molecular formula C15H16BrClN2S and a molecular weight of 371.73 g/mol. Its IUPAC name is 5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481200
Molecular FormulaC15H16BrClN2S
Molecular Weight371.73 g/mol
Exact Mass369.99
IUPAC Name5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(Cc2ccc(Cl)cc2)nc(=S)c1Br
InChIInChI=1S/C15H16BrClN2S/c1-9(2)7-12-14(16)15(20)19-13(18-12)8-10-3-5-11(17)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,18,19,20)
InChIKeyRSJWYLQJPXCNID-UHFFFAOYSA-N
XLogP5.34
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.73
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-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-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481200) is 5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CC(C)Cc1[nH]c(Cc2ccc(Cl)cc2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is RSJWYLQJPXCNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN2S/c1-9(2)7-12-14(16)15(20)19-13(18-12)8-10-3-5-11(17)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,18,19,20).
What are the key properties of 5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 371.73 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).