3-piperazin-1-ylsulfanyl-N-[[(Z)-propylideneamino]methyl]cyclohepta-1,3,5-trien-1-amine

C15H24N4S — CID 143457264

IUPAC3-piperazin-1-ylsulfanyl-N-[[(Z)-propylideneamino]methyl]cyclohepta-1,3,5-trien-1-amine
SMILESCC/C=N\CNC1=CC(SN2CCNCC2)=CC=CC1
InChIInChI=1S/C15H24N4S/c1-2-7-17-13-18-14-5-3-4-6-15(12-14)20-19-10-8-16-9-11-19/h3-4,6-7,12,16,18H,2,5,8-11,13H2,1H3/b17-7-
InChIKeyQMYFOVHUZGPDJZ-IDUWFGFVSA-N
MW292.45 g/mol
LogP2.30
Rot. Bonds6

About 3-piperazin-1-ylsulfanyl-N-[[(Z)-propylideneamino]methyl]cyclohepta-1,3,5-trien-1-amine

3-piperazin-1-ylsulfanyl-N-[[(Z)-propylideneamino]methyl]cyclohepta-1,3,5-trien-1-amine (PubChem CID 143457264) has the molecular formula C15H24N4S and a molecular weight of 292.45 g/mol. Its IUPAC name is 3-piperazin-1-ylsulfanyl-N-[[(Z)-propylideneamino]methyl]cyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name3-piperazin-1-ylsulfanyl-N-[[(Z)-propylideneamino]methyl]cyclohepta-1,3,5-trien-1-amine
PubChem CID143457264
Molecular FormulaC15H24N4S
Molecular Weight292.45 g/mol
Exact Mass292.17
IUPAC Name3-piperazin-1-ylsulfanyl-N-[[(Z)-propylideneamino]methyl]cyclohepta-1,3,5-trien-1-amine
SMILESCC/C=N\CNC1=CC(SN2CCNCC2)=CC=CC1
InChIInChI=1S/C15H24N4S/c1-2-7-17-13-18-14-5-3-4-6-15(12-14)20-19-10-8-16-9-11-19/h3-4,6-7,12,16,18H,2,5,8-11,13H2,1H3/b17-7-
InChIKeyQMYFOVHUZGPDJZ-IDUWFGFVSA-N
XLogP2.30
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-ylsulfanyl-N-[[(Z)-propylideneamino]methyl]cyclohepta-1,3,5-trien-1-amine?
The IUPAC name of 3-piperazin-1-ylsulfanyl-N-[[(Z)-propylideneamino]methyl]cyclohepta-1,3,5-trien-1-amine (CID 143457264) is 3-piperazin-1-ylsulfanyl-N-[[(Z)-propylideneamino]methyl]cyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for 3-piperazin-1-ylsulfanyl-N-[[(Z)-propylideneamino]methyl]cyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for 3-piperazin-1-ylsulfanyl-N-[[(Z)-propylideneamino]methyl]cyclohepta-1,3,5-trien-1-amine is CC/C=N\CNC1=CC(SN2CCNCC2)=CC=CC1.
What is the InChIKey of 3-piperazin-1-ylsulfanyl-N-[[(Z)-propylideneamino]methyl]cyclohepta-1,3,5-trien-1-amine?
The InChIKey is QMYFOVHUZGPDJZ-IDUWFGFVSA-N. The full InChI is InChI=1S/C15H24N4S/c1-2-7-17-13-18-14-5-3-4-6-15(12-14)20-19-10-8-16-9-11-19/h3-4,6-7,12,16,18H,2,5,8-11,13H2,1H3/b17-7-.
What are the key properties of 3-piperazin-1-ylsulfanyl-N-[[(Z)-propylideneamino]methyl]cyclohepta-1,3,5-trien-1-amine?
3-piperazin-1-ylsulfanyl-N-[[(Z)-propylideneamino]methyl]cyclohepta-1,3,5-trien-1-amine has a molecular weight of 292.45 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-ylsulfanyl-N-[[(Z)-propylideneamino]methyl]cyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 143457264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).