8-[2-[2-[(2-chloronaphthalen-1-yl)amino]ethylamino]ethylamino]naphthalene-1-thiol

C24H24ClN3S — CID 67942588

IUPAC8-[2-[2-[(2-chloronaphthalen-1-yl)amino]ethylamino]ethylamino]naphthalene-1-thiol
SMILESSc1cccc2cccc(NCCNCCNc3c(Cl)ccc4ccccc34)c12
InChIInChI=1S/C24H24ClN3S/c25-20-12-11-17-5-1-2-8-19(17)24(20)28-16-14-26-13-15-27-21-9-3-6-18-7-4-10-22(29)23(18)21/h1-12,26-29H,13-16H2
InChIKeyFXMSAQMVMWGLOM-UHFFFAOYSA-N
MW422.00 g/mol
LogP6.05
Rot. Bonds8

About 8-[2-[2-[(2-chloronaphthalen-1-yl)amino]ethylamino]ethylamino]naphthalene-1-thiol

8-[2-[2-[(2-chloronaphthalen-1-yl)amino]ethylamino]ethylamino]naphthalene-1-thiol (PubChem CID 67942588) has the molecular formula C24H24ClN3S and a molecular weight of 422.00 g/mol. Its IUPAC name is 8-[2-[2-[(2-chloronaphthalen-1-yl)amino]ethylamino]ethylamino]naphthalene-1-thiol.

Molecular Properties

Compound Name8-[2-[2-[(2-chloronaphthalen-1-yl)amino]ethylamino]ethylamino]naphthalene-1-thiol
PubChem CID67942588
Molecular FormulaC24H24ClN3S
Molecular Weight422.00 g/mol
Exact Mass421.14
IUPAC Name8-[2-[2-[(2-chloronaphthalen-1-yl)amino]ethylamino]ethylamino]naphthalene-1-thiol
SMILESSc1cccc2cccc(NCCNCCNc3c(Cl)ccc4ccccc34)c12
InChIInChI=1S/C24H24ClN3S/c25-20-12-11-17-5-1-2-8-19(17)24(20)28-16-14-26-13-15-27-21-9-3-6-18-7-4-10-22(29)23(18)21/h1-12,26-29H,13-16H2
InChIKeyFXMSAQMVMWGLOM-UHFFFAOYSA-N
XLogP6.05
TPSA36.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.00
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 8-[2-[2-[(2-chloronaphthalen-1-yl)amino]ethylamino]ethylamino]naphthalene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-[(2-chloronaphthalen-1-yl)amino]ethylamino]ethylamino]naphthalene-1-thiol?
The IUPAC name of 8-[2-[2-[(2-chloronaphthalen-1-yl)amino]ethylamino]ethylamino]naphthalene-1-thiol (CID 67942588) is 8-[2-[2-[(2-chloronaphthalen-1-yl)amino]ethylamino]ethylamino]naphthalene-1-thiol.
What is the SMILES notation for 8-[2-[2-[(2-chloronaphthalen-1-yl)amino]ethylamino]ethylamino]naphthalene-1-thiol?
The canonical SMILES for 8-[2-[2-[(2-chloronaphthalen-1-yl)amino]ethylamino]ethylamino]naphthalene-1-thiol is Sc1cccc2cccc(NCCNCCNc3c(Cl)ccc4ccccc34)c12.
What is the InChIKey of 8-[2-[2-[(2-chloronaphthalen-1-yl)amino]ethylamino]ethylamino]naphthalene-1-thiol?
The InChIKey is FXMSAQMVMWGLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3S/c25-20-12-11-17-5-1-2-8-19(17)24(20)28-16-14-26-13-15-27-21-9-3-6-18-7-4-10-22(29)23(18)21/h1-12,26-29H,13-16H2.
What are the key properties of 8-[2-[2-[(2-chloronaphthalen-1-yl)amino]ethylamino]ethylamino]naphthalene-1-thiol?
8-[2-[2-[(2-chloronaphthalen-1-yl)amino]ethylamino]ethylamino]naphthalene-1-thiol has a molecular weight of 422.00 g/mol, XLogP of 6.05, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-[(2-chloronaphthalen-1-yl)amino]ethylamino]ethylamino]naphthalene-1-thiol is sourced from PubChem (CID 67942588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).