5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione

C12H17BrN2S2 — CID 106479103

IUPAC5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC2CCCCC2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2S2/c1-8-11(13)12(16)15-10(14-8)7-17-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,14,15,16)
InChIKeyOZYKPKMJPRCEBE-UHFFFAOYSA-N
MW333.32 g/mol
LogP4.78
Rot. Bonds3

About 5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione

5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479103) has the molecular formula C12H17BrN2S2 and a molecular weight of 333.32 g/mol. Its IUPAC name is 5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479103
Molecular FormulaC12H17BrN2S2
Molecular Weight333.32 g/mol
Exact Mass332.00
IUPAC Name5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC2CCCCC2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2S2/c1-8-11(13)12(16)15-10(14-8)7-17-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,14,15,16)
InChIKeyOZYKPKMJPRCEBE-UHFFFAOYSA-N
XLogP4.78
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475675
2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476698
5-bromo-2-(cyclopentylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106478987
5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106478989
5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106478990
5-bromo-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106479070
5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106479100
5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479101
5-bromo-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106479180
5-bromo-6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106479203
5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106479213
5-bromo-2-(butan-2-ylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479214

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione (CID 106479103) is 5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione is Cc1[nH]c(CSC2CCCCC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is OZYKPKMJPRCEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S2/c1-8-11(13)12(16)15-10(14-8)7-17-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 333.32 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).