3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine

C25H26N2S — CID 59215574

IUPAC3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine
SMILESCC(SCCCN)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C25H26N2S/c1-19(28-17-9-16-26)25-21-12-5-7-14-23(21)27(18-20-10-3-2-4-11-20)24-15-8-6-13-22(24)25/h2-8,10-15H,9,16-18,26H2,1H3
InChIKeyPLHZKLBAJGHHPI-UHFFFAOYSA-N
MW386.56 g/mol
LogP6.20
Rot. Bonds6

About 3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine

3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine (PubChem CID 59215574) has the molecular formula C25H26N2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine
PubChem CID59215574
Molecular FormulaC25H26N2S
Molecular Weight386.56 g/mol
Exact Mass386.18
IUPAC Name3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine
SMILESCC(SCCCN)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C25H26N2S/c1-19(28-17-9-16-26)25-21-12-5-7-14-23(21)27(18-20-10-3-2-4-11-20)24-15-8-6-13-22(24)25/h2-8,10-15H,9,16-18,26H2,1H3
InChIKeyPLHZKLBAJGHHPI-UHFFFAOYSA-N
XLogP6.20
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine?
The IUPAC name of 3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine (CID 59215574) is 3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine is CC(SCCCN)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine?
The InChIKey is PLHZKLBAJGHHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2S/c1-19(28-17-9-16-26)25-21-12-5-7-14-23(21)27(18-20-10-3-2-4-11-20)24-15-8-6-13-22(24)25/h2-8,10-15H,9,16-18,26H2,1H3.
What are the key properties of 3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine?
3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine has a molecular weight of 386.56 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propan-1-amine is sourced from PubChem (CID 59215574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).