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

C15H23BrN2S — CID 106479135

IUPAC5-bromo-2-(4-tert-butylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCC(C(C)(C)C)CC2)nc(=S)c1Br
InChIInChI=1S/C15H23BrN2S/c1-9-12(16)14(19)18-13(17-9)10-5-7-11(8-6-10)15(2,3)4/h10-11H,5-8H2,1-4H3,(H,17,18,19)
InChIKeyZKERWJKMLMAXBT-UHFFFAOYSA-N
MW343.33 g/mol
LogP5.53
Rot. Bonds1

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

5-bromo-2-(4-tert-butylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479135) has the molecular formula C15H23BrN2S and a molecular weight of 343.33 g/mol. Its IUPAC name is 5-bromo-2-(4-tert-butylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(4-tert-butylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479135
Molecular FormulaC15H23BrN2S
Molecular Weight343.33 g/mol
Exact Mass342.08
IUPAC Name5-bromo-2-(4-tert-butylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCC(C(C)(C)C)CC2)nc(=S)c1Br
InChIInChI=1S/C15H23BrN2S/c1-9-12(16)14(19)18-13(17-9)10-5-7-11(8-6-10)15(2,3)4/h10-11H,5-8H2,1-4H3,(H,17,18,19)
InChIKeyZKERWJKMLMAXBT-UHFFFAOYSA-N
XLogP5.53
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.33
LogP ≤ 55.53
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-2-(4-tert-butylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(4-tert-butylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione (CID 106479135) is 5-bromo-2-(4-tert-butylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(4-tert-butylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(4-tert-butylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CCC(C(C)(C)C)CC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(4-tert-butylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is ZKERWJKMLMAXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2S/c1-9-12(16)14(19)18-13(17-9)10-5-7-11(8-6-10)15(2,3)4/h10-11H,5-8H2,1-4H3,(H,17,18,19).
What are the key properties of 5-bromo-2-(4-tert-butylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(4-tert-butylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 343.33 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-tert-butylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).