2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine

C26H27NOS — CID 20839980

IUPAC2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc2c(c1)/C(=C\c1ccccc1)c1ccccc1S2
InChIInChI=1S/C26H27NOS/c1-3-27(4-2)16-17-28-21-14-15-26-24(19-21)23(18-20-10-6-5-7-11-20)22-12-8-9-13-25(22)29-26/h5-15,18-19H,3-4,16-17H2,1-2H3/b23-18-
InChIKeyXFLRTTRXGVJTHT-NKFKGCMQSA-N
MW401.58 g/mol
LogP6.46
Rot. Bonds7

About 2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine

2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine (PubChem CID 20839980) has the molecular formula C26H27NOS and a molecular weight of 401.58 g/mol. Its IUPAC name is 2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine
PubChem CID20839980
Molecular FormulaC26H27NOS
Molecular Weight401.58 g/mol
Exact Mass401.18
IUPAC Name2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc2c(c1)/C(=C\c1ccccc1)c1ccccc1S2
InChIInChI=1S/C26H27NOS/c1-3-27(4-2)16-17-28-21-14-15-26-24(19-21)23(18-20-10-6-5-7-11-20)22-12-8-9-13-25(22)29-26/h5-15,18-19H,3-4,16-17H2,1-2H3/b23-18-
InChIKeyXFLRTTRXGVJTHT-NKFKGCMQSA-N
XLogP6.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.58
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine 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 2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine?
The IUPAC name of 2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine (CID 20839980) is 2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine.
What is the SMILES notation for 2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine?
The canonical SMILES for 2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine is CCN(CC)CCOc1ccc2c(c1)/C(=C\c1ccccc1)c1ccccc1S2.
What is the InChIKey of 2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine?
The InChIKey is XFLRTTRXGVJTHT-NKFKGCMQSA-N. The full InChI is InChI=1S/C26H27NOS/c1-3-27(4-2)16-17-28-21-14-15-26-24(19-21)23(18-20-10-6-5-7-11-20)22-12-8-9-13-25(22)29-26/h5-15,18-19H,3-4,16-17H2,1-2H3/b23-18-.
What are the key properties of 2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine?
2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine has a molecular weight of 401.58 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine is sourced from PubChem (CID 20839980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).