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

C9H12BrClN2S — CID 106481071

IUPAC5-bromo-2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(CCl)nc(=S)c1Br
InChIInChI=1S/C9H12BrClN2S/c1-5(2)3-6-8(10)9(14)13-7(4-11)12-6/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyBLJQGCDGVOTSDG-UHFFFAOYSA-N
MW295.63 g/mol
LogP3.84
Rot. Bonds3

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

5-bromo-2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481071) has the molecular formula C9H12BrClN2S and a molecular weight of 295.63 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481071
Molecular FormulaC9H12BrClN2S
Molecular Weight295.63 g/mol
Exact Mass293.96
IUPAC Name5-bromo-2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(CCl)nc(=S)c1Br
InChIInChI=1S/C9H12BrClN2S/c1-5(2)3-6-8(10)9(14)13-7(4-11)12-6/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyBLJQGCDGVOTSDG-UHFFFAOYSA-N
XLogP3.84
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.63
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481200
5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481027
5-bromo-6-(methoxymethyl)-2-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106480689
5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481239
5-bromo-2-(4-chlorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481133
5-bromo-2-(1,4-dithian-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481257
5-bromo-2-(2-bromophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481240
5-bromo-2-(3,4-difluorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481102
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481117
5-bromo-2-(4-methylmorpholin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481184
5-bromo-2-(2-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479115
5-bromo-2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480655

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481071) is 5-bromo-2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CC(C)Cc1[nH]c(CCl)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is BLJQGCDGVOTSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2S/c1-5(2)3-6-8(10)9(14)13-7(4-11)12-6/h5H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of 5-bromo-2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
5-bromo-2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 295.63 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).