N-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine

C23H23NS — CID 56678302

IUPACN-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine
SMILESc1ccc(CCNCCC2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C23H23NS/c1-2-8-18(9-3-1)14-16-24-17-15-19-20-10-4-6-12-22(20)25-23-13-7-5-11-21(19)23/h1-13,19,24H,14-17H2
InChIKeyBTFWDABQNDILAN-UHFFFAOYSA-N
MW345.51 g/mol
LogP5.51
Rot. Bonds6

About N-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine

N-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine (PubChem CID 56678302) has the molecular formula C23H23NS and a molecular weight of 345.51 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine
PubChem CID56678302
Molecular FormulaC23H23NS
Molecular Weight345.51 g/mol
Exact Mass345.16
IUPAC NameN-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine
SMILESc1ccc(CCNCCC2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C23H23NS/c1-2-8-18(9-3-1)14-16-24-17-15-19-20-10-4-6-12-22(20)25-23-13-7-5-11-21(19)23/h1-13,19,24H,14-17H2
InChIKeyBTFWDABQNDILAN-UHFFFAOYSA-N
XLogP5.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine 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 N-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine?
The IUPAC name of N-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine (CID 56678302) is N-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine.
What is the SMILES notation for N-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine?
The canonical SMILES for N-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine is c1ccc(CCNCCC2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of N-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine?
The InChIKey is BTFWDABQNDILAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NS/c1-2-8-18(9-3-1)14-16-24-17-15-19-20-10-4-6-12-22(20)25-23-13-7-5-11-21(19)23/h1-13,19,24H,14-17H2.
What are the key properties of N-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine?
N-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine has a molecular weight of 345.51 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine is sourced from PubChem (CID 56678302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).