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

C11H15BrN2S — CID 106480767

IUPAC5-bromo-2-(4-methylcyclohexyl)-1H-pyrimidine-6-thione
SMILESCC1CCC(c2ncc(Br)c(=S)[nH]2)CC1
InChIInChI=1S/C11H15BrN2S/c1-7-2-4-8(5-3-7)10-13-6-9(12)11(15)14-10/h6-8H,2-5H2,1H3,(H,13,14,15)
InChIKeyQYCZXIKEGWFSLE-UHFFFAOYSA-N
MW287.23 g/mol
LogP4.20
Rot. Bonds1

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

5-bromo-2-(4-methylcyclohexyl)-1H-pyrimidine-6-thione (PubChem CID 106480767) has the molecular formula C11H15BrN2S and a molecular weight of 287.23 g/mol. Its IUPAC name is 5-bromo-2-(4-methylcyclohexyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(4-methylcyclohexyl)-1H-pyrimidine-6-thione
PubChem CID106480767
Molecular FormulaC11H15BrN2S
Molecular Weight287.23 g/mol
Exact Mass286.01
IUPAC Name5-bromo-2-(4-methylcyclohexyl)-1H-pyrimidine-6-thione
SMILESCC1CCC(c2ncc(Br)c(=S)[nH]2)CC1
InChIInChI=1S/C11H15BrN2S/c1-7-2-4-8(5-3-7)10-13-6-9(12)11(15)14-10/h6-8H,2-5H2,1H3,(H,13,14,15)
InChIKeyQYCZXIKEGWFSLE-UHFFFAOYSA-N
XLogP4.20
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 54.20
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-methylcyclohexyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(4-methylcyclohexyl)-1H-pyrimidine-6-thione (CID 106480767) is 5-bromo-2-(4-methylcyclohexyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(4-methylcyclohexyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(4-methylcyclohexyl)-1H-pyrimidine-6-thione is CC1CCC(c2ncc(Br)c(=S)[nH]2)CC1.
What is the InChIKey of 5-bromo-2-(4-methylcyclohexyl)-1H-pyrimidine-6-thione?
The InChIKey is QYCZXIKEGWFSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S/c1-7-2-4-8(5-3-7)10-13-6-9(12)11(15)14-10/h6-8H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 5-bromo-2-(4-methylcyclohexyl)-1H-pyrimidine-6-thione?
5-bromo-2-(4-methylcyclohexyl)-1H-pyrimidine-6-thione has a molecular weight of 287.23 g/mol, XLogP of 4.20, 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-methylcyclohexyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).