2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione

C14H22N2O2S — CID 106477792

IUPAC2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C(OC)C2CCCCC2)[nH]1
InChIInChI=1S/C14H22N2O2S/c1-17-9-11-8-12(19)16-14(15-11)13(18-2)10-6-4-3-5-7-10/h8,10,13H,3-7,9H2,1-2H3,(H,15,16,19)
InChIKeyHVMBPTZMJOVLDL-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.55
Rot. Bonds5

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

2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477792) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477792
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C(OC)C2CCCCC2)[nH]1
InChIInChI=1S/C14H22N2O2S/c1-17-9-11-8-12(19)16-14(15-11)13(18-2)10-6-4-3-5-7-10/h8,10,13H,3-7,9H2,1-2H3,(H,15,16,19)
InChIKeyHVMBPTZMJOVLDL-UHFFFAOYSA-N
XLogP3.55
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-methoxycyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475601
2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475726
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

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477792) is 2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(C(OC)C2CCCCC2)[nH]1.
What is the InChIKey of 2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is HVMBPTZMJOVLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-17-9-11-8-12(19)16-14(15-11)13(18-2)10-6-4-3-5-7-10/h8,10,13H,3-7,9H2,1-2H3,(H,15,16,19).
What are the key properties of 2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 282.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).