5-bromo-2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione

C14H21BrN2OS — CID 106479956

IUPAC5-bromo-2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C(OC)C2CCCCC2)nc(=S)c1Br
InChIInChI=1S/C14H21BrN2OS/c1-3-10-11(15)14(19)17-13(16-10)12(18-2)9-7-5-4-6-8-9/h9,12H,3-8H2,1-2H3,(H,16,17,19)
InChIKeyOPYSCNFTXXXCTA-UHFFFAOYSA-N
MW345.31 g/mol
LogP4.73
Rot. Bonds4

About 5-bromo-2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione

5-bromo-2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106479956) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 5-bromo-2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106479956
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name5-bromo-2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C(OC)C2CCCCC2)nc(=S)c1Br
InChIInChI=1S/C14H21BrN2OS/c1-3-10-11(15)14(19)17-13(16-10)12(18-2)9-7-5-4-6-8-9/h9,12H,3-8H2,1-2H3,(H,16,17,19)
InChIKeyOPYSCNFTXXXCTA-UHFFFAOYSA-N
XLogP4.73
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 54.73
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-[cyclohexyl(ethoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475103
2-[cyclohexyl(methoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475262
2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475359
2-[cyclohexyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475516
2-[cyclohexyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475763
6-tert-butyl-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidine-4-thione
CID 106475865
6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione
CID 106476019
2-[cyclohexyl(ethoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476119
2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476263
2-[cyclohexyl(ethoxy)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476641
5-ethyl-2-(1-methoxycyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106476864
2-[cyclohexyl(ethoxy)methyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476883

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione (CID 106479956) is 5-bromo-2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione is CCc1[nH]c(C(OC)C2CCCCC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is OPYSCNFTXXXCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-3-10-11(15)14(19)17-13(16-10)12(18-2)9-7-5-4-6-8-9/h9,12H,3-8H2,1-2H3,(H,16,17,19).
What are the key properties of 5-bromo-2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione?
5-bromo-2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 345.31 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).