[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methanethiol

C12H11BrN2S — CID 116894484

IUPAC[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methanethiol
SMILESCc1cc(-c2ccc(Br)cc2)nc(CS)n1
InChIInChI=1S/C12H11BrN2S/c1-8-6-11(15-12(7-16)14-8)9-2-4-10(13)5-3-9/h2-6,16H,7H2,1H3
InChIKeyVDXOIVJDPCSOQJ-UHFFFAOYSA-N
MW295.21 g/mol
LogP3.64
Rot. Bonds2

About [4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methanethiol

[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methanethiol (PubChem CID 116894484) has the molecular formula C12H11BrN2S and a molecular weight of 295.21 g/mol. Its IUPAC name is [4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methanethiol.

Molecular Properties

Compound Name[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methanethiol
PubChem CID116894484
Molecular FormulaC12H11BrN2S
Molecular Weight295.21 g/mol
Exact Mass293.98
IUPAC Name[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methanethiol
SMILESCc1cc(-c2ccc(Br)cc2)nc(CS)n1
InChIInChI=1S/C12H11BrN2S/c1-8-6-11(15-12(7-16)14-8)9-2-4-10(13)5-3-9/h2-6,16H,7H2,1H3
InChIKeyVDXOIVJDPCSOQJ-UHFFFAOYSA-N
XLogP3.64
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methyl]propan-2-amine
CID 116893210
4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butan-2-amine
CID 116893049
4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid
CID 116894139
[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]hydrazine
CID 82192450
[1-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]cyclobutyl]methanamine
CID 116896148
2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine
CID 116893696
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]-N-methylethanamine
CID 116892641
4-methyl-2-(2-methylpropyl)-6-phenylpyrimidine
CID 70659256
3-[4-(3-bromophenyl)-6-methylpyrimidin-2-yl]propan-1-amine
CID 116892905
[4-(4-ethoxyphenyl)-6-methylpyrimidin-2-yl]methanol
CID 116893816
2-[4-methyl-6-(4-propylphenyl)pyrimidin-2-yl]ethanamine
CID 95464263
2-[4-methyl-6-(4-methylsulfanylphenyl)pyrimidin-2-yl]ethanamine
CID 82484222

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methanethiol?
The IUPAC name of [4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methanethiol (CID 116894484) is [4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methanethiol.
What is the SMILES notation for [4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methanethiol?
The canonical SMILES for [4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methanethiol is Cc1cc(-c2ccc(Br)cc2)nc(CS)n1.
What is the InChIKey of [4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methanethiol?
The InChIKey is VDXOIVJDPCSOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2S/c1-8-6-11(15-12(7-16)14-8)9-2-4-10(13)5-3-9/h2-6,16H,7H2,1H3.
What are the key properties of [4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methanethiol?
[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methanethiol has a molecular weight of 295.21 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methanethiol is sourced from PubChem (CID 116894484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).