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

C14H14BrClN2S — CID 106481133

IUPAC5-bromo-2-(4-chlorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(-c2ccc(Cl)cc2)nc(=S)c1Br
InChIInChI=1S/C14H14BrClN2S/c1-8(2)7-11-12(15)14(19)18-13(17-11)9-3-5-10(16)6-4-9/h3-6,8H,7H2,1-2H3,(H,17,18,19)
InChIKeyXBKGVNXQNRRAEF-UHFFFAOYSA-N
MW357.70 g/mol
LogP5.42
Rot. Bonds3

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

5-bromo-2-(4-chlorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481133) has the molecular formula C14H14BrClN2S and a molecular weight of 357.70 g/mol. Its IUPAC name is 5-bromo-2-(4-chlorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(4-chlorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481133
Molecular FormulaC14H14BrClN2S
Molecular Weight357.70 g/mol
Exact Mass355.97
IUPAC Name5-bromo-2-(4-chlorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(-c2ccc(Cl)cc2)nc(=S)c1Br
InChIInChI=1S/C14H14BrClN2S/c1-8(2)7-11-12(15)14(19)18-13(17-11)9-3-5-10(16)6-4-9/h3-6,8H,7H2,1-2H3,(H,17,18,19)
InChIKeyXBKGVNXQNRRAEF-UHFFFAOYSA-N
XLogP5.42
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.70
LogP ≤ 55.42
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

5-bromo-2-(3,4-difluorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481102
5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481200
5-bromo-2-(2-bromophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481240
5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
CID 106479842
5-bromo-2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481071
5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481027
5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione
CID 106479732
5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480124
5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481239
5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479415
5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106479966
5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione
CID 106479479

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-chlorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(4-chlorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481133) is 5-bromo-2-(4-chlorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(4-chlorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(4-chlorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CC(C)Cc1[nH]c(-c2ccc(Cl)cc2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(4-chlorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is XBKGVNXQNRRAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2S/c1-8(2)7-11-12(15)14(19)18-13(17-11)9-3-5-10(16)6-4-9/h3-6,8H,7H2,1-2H3,(H,17,18,19).
What are the key properties of 5-bromo-2-(4-chlorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
5-bromo-2-(4-chlorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 357.70 g/mol, XLogP of 5.42, 3 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)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).