N-[3-(9H-thioxanthen-9-yl)propyl]butan-1-amine;hydrochloride

C20H26ClNS — CID 24846993

IUPACN-[3-(9H-thioxanthen-9-yl)propyl]butan-1-amine;hydrochloride
SMILESCCCCNCCCC1c2ccccc2Sc2ccccc21.Cl
InChIInChI=1S/C20H25NS.ClH/c1-2-3-14-21-15-8-11-16-17-9-4-6-12-19(17)22-20-13-7-5-10-18(16)20;/h4-7,9-10,12-13,16,21H,2-3,8,11,14-15H2,1H3;1H
InChIKeyKTPAZYBIDWWLJQ-UHFFFAOYSA-N
MW347.96 g/mol
LogP5.87
Rot. Bonds7

About N-[3-(9H-thioxanthen-9-yl)propyl]butan-1-amine;hydrochloride

N-[3-(9H-thioxanthen-9-yl)propyl]butan-1-amine;hydrochloride (PubChem CID 24846993) has the molecular formula C20H26ClNS and a molecular weight of 347.96 g/mol. Its IUPAC name is N-[3-(9H-thioxanthen-9-yl)propyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[3-(9H-thioxanthen-9-yl)propyl]butan-1-amine;hydrochloride
PubChem CID24846993
Molecular FormulaC20H26ClNS
Molecular Weight347.96 g/mol
Exact Mass347.15
IUPAC NameN-[3-(9H-thioxanthen-9-yl)propyl]butan-1-amine;hydrochloride
SMILESCCCCNCCCC1c2ccccc2Sc2ccccc21.Cl
InChIInChI=1S/C20H25NS.ClH/c1-2-3-14-21-15-8-11-16-17-9-4-6-12-19(17)22-20-13-7-5-10-18(16)20;/h4-7,9-10,12-13,16,21H,2-3,8,11,14-15H2,1H3;1H
InChIKeyKTPAZYBIDWWLJQ-UHFFFAOYSA-N
XLogP5.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.96
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Metixene
CID 4167
Pimethixene
CID 4822
Piperidine, 1-methyl-3-(9H-thioxanthen-9-ylmethyl)-, hydrochloride, hydrate (1:1:1)
CID 71177
Tedatioxetine
CID 9878913
Metixene Hydrochloride
CID 64722
C-(9H-Thioxanthen-9-yl)-methylamine
CID 13167699
Prothixene
CID 71115
N-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine
CID 56678302
4-Methyl-1-(3-thioxanthen-9-ylidenepropyl)piperidine
CID 44310664
N-methyl-6,6a,7,10-tetrahydrobenzo[c]thiochromen-10a-amine
CID 19107039
10AH-Dibenzo[B,D]thiopyran-10A-amine, 6,6A,7,8,9
CID 23274360
(3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine
CID 6604302

Frequently Asked Questions

What is the IUPAC name of N-[3-(9H-thioxanthen-9-yl)propyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[3-(9H-thioxanthen-9-yl)propyl]butan-1-amine;hydrochloride (CID 24846993) is N-[3-(9H-thioxanthen-9-yl)propyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[3-(9H-thioxanthen-9-yl)propyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[3-(9H-thioxanthen-9-yl)propyl]butan-1-amine;hydrochloride is CCCCNCCCC1c2ccccc2Sc2ccccc21.Cl.
What is the InChIKey of N-[3-(9H-thioxanthen-9-yl)propyl]butan-1-amine;hydrochloride?
The InChIKey is KTPAZYBIDWWLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NS.ClH/c1-2-3-14-21-15-8-11-16-17-9-4-6-12-19(17)22-20-13-7-5-10-18(16)20;/h4-7,9-10,12-13,16,21H,2-3,8,11,14-15H2,1H3;1H.
What are the key properties of N-[3-(9H-thioxanthen-9-yl)propyl]butan-1-amine;hydrochloride?
N-[3-(9H-thioxanthen-9-yl)propyl]butan-1-amine;hydrochloride has a molecular weight of 347.96 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9H-thioxanthen-9-yl)propyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 24846993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).