6-methyl-2-piperazin-1-ylcyclohexa-2,4-diene-1-thione

C11H16N2S — CID 87951688

IUPAC6-methyl-2-piperazin-1-ylcyclohexa-2,4-diene-1-thione
SMILESCC1C=CC=C(N2CCNCC2)C1=S
InChIInChI=1S/C11H16N2S/c1-9-3-2-4-10(11(9)14)13-7-5-12-6-8-13/h2-4,9,12H,5-8H2,1H3
InChIKeyIMZXNZPEILNQEP-UHFFFAOYSA-N
MW208.33 g/mol
LogP1.35
Rot. Bonds1

About 6-methyl-2-piperazin-1-ylcyclohexa-2,4-diene-1-thione

6-methyl-2-piperazin-1-ylcyclohexa-2,4-diene-1-thione (PubChem CID 87951688) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 6-methyl-2-piperazin-1-ylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name6-methyl-2-piperazin-1-ylcyclohexa-2,4-diene-1-thione
PubChem CID87951688
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name6-methyl-2-piperazin-1-ylcyclohexa-2,4-diene-1-thione
SMILESCC1C=CC=C(N2CCNCC2)C1=S
InChIInChI=1S/C11H16N2S/c1-9-3-2-4-10(11(9)14)13-7-5-12-6-8-13/h2-4,9,12H,5-8H2,1H3
InChIKeyIMZXNZPEILNQEP-UHFFFAOYSA-N
XLogP1.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-piperazin-1-ylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 6-methyl-2-piperazin-1-ylcyclohexa-2,4-diene-1-thione (CID 87951688) is 6-methyl-2-piperazin-1-ylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 6-methyl-2-piperazin-1-ylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 6-methyl-2-piperazin-1-ylcyclohexa-2,4-diene-1-thione is CC1C=CC=C(N2CCNCC2)C1=S.
What is the InChIKey of 6-methyl-2-piperazin-1-ylcyclohexa-2,4-diene-1-thione?
The InChIKey is IMZXNZPEILNQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-9-3-2-4-10(11(9)14)13-7-5-12-6-8-13/h2-4,9,12H,5-8H2,1H3.
What are the key properties of 6-methyl-2-piperazin-1-ylcyclohexa-2,4-diene-1-thione?
6-methyl-2-piperazin-1-ylcyclohexa-2,4-diene-1-thione has a molecular weight of 208.33 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-piperazin-1-ylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87951688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).