N,N-diethyl-4-[(4-thioxanthen-9-ylidenepiperidin-1-yl)methyl]aniline

C29H32N2S — CID 20520577

IUPACN,N-diethyl-4-[(4-thioxanthen-9-ylidenepiperidin-1-yl)methyl]aniline
SMILESCCN(CC)c1ccc(CN2CCC(=C3c4ccccc4Sc4ccccc43)CC2)cc1
InChIInChI=1S/C29H32N2S/c1-3-31(4-2)24-15-13-22(14-16-24)21-30-19-17-23(18-20-30)29-25-9-5-7-11-27(25)32-28-12-8-6-10-26(28)29/h5-16H,3-4,17-21H2,1-2H3
InChIKeyYTZXAMHKKZDSRR-UHFFFAOYSA-N
MW440.66 g/mol
LogP7.10
Rot. Bonds5

About N,N-diethyl-4-[(4-thioxanthen-9-ylidenepiperidin-1-yl)methyl]aniline

N,N-diethyl-4-[(4-thioxanthen-9-ylidenepiperidin-1-yl)methyl]aniline (PubChem CID 20520577) has the molecular formula C29H32N2S and a molecular weight of 440.66 g/mol. Its IUPAC name is N,N-diethyl-4-[(4-thioxanthen-9-ylidenepiperidin-1-yl)methyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(4-thioxanthen-9-ylidenepiperidin-1-yl)methyl]aniline
PubChem CID20520577
Molecular FormulaC29H32N2S
Molecular Weight440.66 g/mol
Exact Mass440.23
IUPAC NameN,N-diethyl-4-[(4-thioxanthen-9-ylidenepiperidin-1-yl)methyl]aniline
SMILESCCN(CC)c1ccc(CN2CCC(=C3c4ccccc4Sc4ccccc43)CC2)cc1
InChIInChI=1S/C29H32N2S/c1-3-31(4-2)24-15-13-22(14-16-24)21-30-19-17-23(18-20-30)29-25-9-5-7-11-27(25)32-28-12-8-6-10-26(28)29/h5-16H,3-4,17-21H2,1-2H3
InChIKeyYTZXAMHKKZDSRR-UHFFFAOYSA-N
XLogP7.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.66
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(4-thioxanthen-9-ylidenepiperidin-1-yl)methyl]aniline?
The IUPAC name of N,N-diethyl-4-[(4-thioxanthen-9-ylidenepiperidin-1-yl)methyl]aniline (CID 20520577) is N,N-diethyl-4-[(4-thioxanthen-9-ylidenepiperidin-1-yl)methyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(4-thioxanthen-9-ylidenepiperidin-1-yl)methyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(4-thioxanthen-9-ylidenepiperidin-1-yl)methyl]aniline is CCN(CC)c1ccc(CN2CCC(=C3c4ccccc4Sc4ccccc43)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[(4-thioxanthen-9-ylidenepiperidin-1-yl)methyl]aniline?
The InChIKey is YTZXAMHKKZDSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2S/c1-3-31(4-2)24-15-13-22(14-16-24)21-30-19-17-23(18-20-30)29-25-9-5-7-11-27(25)32-28-12-8-6-10-26(28)29/h5-16H,3-4,17-21H2,1-2H3.
What are the key properties of N,N-diethyl-4-[(4-thioxanthen-9-ylidenepiperidin-1-yl)methyl]aniline?
N,N-diethyl-4-[(4-thioxanthen-9-ylidenepiperidin-1-yl)methyl]aniline has a molecular weight of 440.66 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(4-thioxanthen-9-ylidenepiperidin-1-yl)methyl]aniline is sourced from PubChem (CID 20520577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).