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

C14H21BrN2OS — CID 106479155

IUPAC5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c(Br)c(C)[nH]2)CCC(C)CC1
InChIInChI=1S/C14H21BrN2OS/c1-4-18-14(7-5-9(2)6-8-14)13-16-10(3)11(15)12(19)17-13/h9H,4-8H2,1-3H3,(H,16,17,19)
InChIKeyBZISRBRPEQVJAA-UHFFFAOYSA-N
MW345.31 g/mol
LogP4.65
Rot. Bonds3

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

5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479155) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479155
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c(Br)c(C)[nH]2)CCC(C)CC1
InChIInChI=1S/C14H21BrN2OS/c1-4-18-14(7-5-9(2)6-8-14)13-16-10(3)11(15)12(19)17-13/h9H,4-8H2,1-3H3,(H,16,17,19)
InChIKeyBZISRBRPEQVJAA-UHFFFAOYSA-N
XLogP4.65
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 54.65
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-(1-ethoxy-4-methylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475475
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475656
2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475726
2-(1-ethoxy-4-methylcyclohexyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476225
2-(1-methoxy-4-methylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476600
2-[cyclohexyl(ethoxy)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476641
2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476679
2-(1-ethoxy-3-methylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476681
2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476711
2-(1-ethoxy-4-methylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476749
5-ethyl-2-(1-methoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106476841
2-(1-ethoxycyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476999

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione (CID 106479155) is 5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione is CCOC1(c2nc(=S)c(Br)c(C)[nH]2)CCC(C)CC1.
What is the InChIKey of 5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is BZISRBRPEQVJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-4-18-14(7-5-9(2)6-8-14)13-16-10(3)11(15)12(19)17-13/h9H,4-8H2,1-3H3,(H,16,17,19).
What are the key properties of 5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 345.31 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).