3-(1-methoxy-4-methylcyclohexyl)-2H-1,2,4-oxadiazole-5-thione

C10H16N2O2S — CID 116779622

IUPAC3-(1-methoxy-4-methylcyclohexyl)-2H-1,2,4-oxadiazole-5-thione
SMILESCOC1(c2nc(=S)o[nH]2)CCC(C)CC1
InChIInChI=1S/C10H16N2O2S/c1-7-3-5-10(13-2,6-4-7)8-11-9(15)14-12-8/h7H,3-6H2,1-2H3,(H,11,12,15)
InChIKeyROBHJZGSPFGJPP-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.78
Rot. Bonds2

About 3-(1-methoxy-4-methylcyclohexyl)-2H-1,2,4-oxadiazole-5-thione

3-(1-methoxy-4-methylcyclohexyl)-2H-1,2,4-oxadiazole-5-thione (PubChem CID 116779622) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-(1-methoxy-4-methylcyclohexyl)-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-(1-methoxy-4-methylcyclohexyl)-2H-1,2,4-oxadiazole-5-thione
PubChem CID116779622
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name3-(1-methoxy-4-methylcyclohexyl)-2H-1,2,4-oxadiazole-5-thione
SMILESCOC1(c2nc(=S)o[nH]2)CCC(C)CC1
InChIInChI=1S/C10H16N2O2S/c1-7-3-5-10(13-2,6-4-7)8-11-9(15)14-12-8/h7H,3-6H2,1-2H3,(H,11,12,15)
InChIKeyROBHJZGSPFGJPP-UHFFFAOYSA-N
XLogP2.78
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.78
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

3-(1-ethoxycyclopentyl)-2H-1,2,4-oxadiazole-5-thione
CID 116779617
4-hydroxy-5-iodo-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116745253
3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-amine
CID 116742455
3-(1-methoxy-4-methylcyclohexyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 116742483
5-(azetidin-3-ylmethyl)-3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazole
CID 116742421
3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-ol
CID 116781727
3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 116742445
N-cyclopropyl-3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-amine
CID 116778277
2-(1-methoxy-4-methylcyclohexyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
CID 137017949
6-cyclopentyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione
CID 106481818
2-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 116780395
1-[2-(1-methoxy-4-methylcyclohexyl)-4,6-dimethylpyrimidin-5-yl]-N-methylmethanamine
CID 116779383

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxy-4-methylcyclohexyl)-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-(1-methoxy-4-methylcyclohexyl)-2H-1,2,4-oxadiazole-5-thione (CID 116779622) is 3-(1-methoxy-4-methylcyclohexyl)-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-(1-methoxy-4-methylcyclohexyl)-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-(1-methoxy-4-methylcyclohexyl)-2H-1,2,4-oxadiazole-5-thione is COC1(c2nc(=S)o[nH]2)CCC(C)CC1.
What is the InChIKey of 3-(1-methoxy-4-methylcyclohexyl)-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is ROBHJZGSPFGJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-7-3-5-10(13-2,6-4-7)8-11-9(15)14-12-8/h7H,3-6H2,1-2H3,(H,11,12,15).
What are the key properties of 3-(1-methoxy-4-methylcyclohexyl)-2H-1,2,4-oxadiazole-5-thione?
3-(1-methoxy-4-methylcyclohexyl)-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 228.32 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxy-4-methylcyclohexyl)-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 116779622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).