ethane;1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanethione

C15H30N2S — CID 176716481

IUPACethane;1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanethione
SMILESCC.CC(=S)N1CCN(C2CCC(C)CC2)CC1
InChIInChI=1S/C13H24N2S.C2H6/c1-11-3-5-13(6-4-11)15-9-7-14(8-10-15)12(2)16;1-2/h11,13H,3-10H2,1-2H3;1-2H3
InChIKeyMPQDYFQAIQLLEN-UHFFFAOYSA-N
MW270.49 g/mol
LogP3.56
Rot. Bonds1

About ethane;1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanethione

ethane;1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanethione (PubChem CID 176716481) has the molecular formula C15H30N2S and a molecular weight of 270.49 g/mol. Its IUPAC name is ethane;1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanethione.

Molecular Properties

Compound Nameethane;1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanethione
PubChem CID176716481
Molecular FormulaC15H30N2S
Molecular Weight270.49 g/mol
Exact Mass270.21
IUPAC Nameethane;1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanethione
SMILESCC.CC(=S)N1CCN(C2CCC(C)CC2)CC1
InChIInChI=1S/C13H24N2S.C2H6/c1-11-3-5-13(6-4-11)15-9-7-14(8-10-15)12(2)16;1-2/h11,13H,3-10H2,1-2H3;1-2H3
InChIKeyMPQDYFQAIQLLEN-UHFFFAOYSA-N
XLogP3.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
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 ethane;1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanethione?
The IUPAC name of ethane;1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanethione (CID 176716481) is ethane;1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanethione.
What is the SMILES notation for ethane;1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanethione?
The canonical SMILES for ethane;1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanethione is CC.CC(=S)N1CCN(C2CCC(C)CC2)CC1.
What is the InChIKey of ethane;1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanethione?
The InChIKey is MPQDYFQAIQLLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S.C2H6/c1-11-3-5-13(6-4-11)15-9-7-14(8-10-15)12(2)16;1-2/h11,13H,3-10H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanethione?
ethane;1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanethione has a molecular weight of 270.49 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanethione is sourced from PubChem (CID 176716481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).