5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione

C12H17BrN2S — CID 106479093

IUPAC5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCCC(C)C2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2S/c1-7-4-3-5-9(6-7)11-14-8(2)10(13)12(16)15-11/h7,9H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyBYHRCOJKMCPVON-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.50
Rot. Bonds1

About 5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione

5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione (PubChem CID 106479093) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
PubChem CID106479093
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCCC(C)C2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2S/c1-7-4-3-5-9(6-7)11-14-8(2)10(13)12(16)15-11/h7,9H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyBYHRCOJKMCPVON-UHFFFAOYSA-N
XLogP4.50
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione (CID 106479093) is 5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione is Cc1[nH]c(C2CCCC(C)C2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione?
The InChIKey is BYHRCOJKMCPVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-7-4-3-5-9(6-7)11-14-8(2)10(13)12(16)15-11/h7,9H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of 5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione has a molecular weight of 301.25 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).