1-methyl-3-[4-(9H-thioxanthen-9-yl)butyl]piperidine

C23H29NS — CID 155569783

IUPAC1-methyl-3-[4-(9H-thioxanthen-9-yl)butyl]piperidine
SMILESCN1CCCC(CCCCC2c3ccccc3Sc3ccccc32)C1
InChIInChI=1S/C23H29NS/c1-24-16-8-10-18(17-24)9-2-3-11-19-20-12-4-6-14-22(20)25-23-15-7-5-13-21(19)23/h4-7,12-15,18-19H,2-3,8-11,16-17H2,1H3
InChIKeyYSCGTNDEOKGFGE-UHFFFAOYSA-N
MW351.56 g/mol
LogP6.19
Rot. Bonds5

About 1-methyl-3-[4-(9H-thioxanthen-9-yl)butyl]piperidine

1-methyl-3-[4-(9H-thioxanthen-9-yl)butyl]piperidine (PubChem CID 155569783) has the molecular formula C23H29NS and a molecular weight of 351.56 g/mol. Its IUPAC name is 1-methyl-3-[4-(9H-thioxanthen-9-yl)butyl]piperidine.

Molecular Properties

Compound Name1-methyl-3-[4-(9H-thioxanthen-9-yl)butyl]piperidine
PubChem CID155569783
Molecular FormulaC23H29NS
Molecular Weight351.56 g/mol
Exact Mass351.20
IUPAC Name1-methyl-3-[4-(9H-thioxanthen-9-yl)butyl]piperidine
SMILESCN1CCCC(CCCCC2c3ccccc3Sc3ccccc32)C1
InChIInChI=1S/C23H29NS/c1-24-16-8-10-18(17-24)9-2-3-11-19-20-12-4-6-14-22(20)25-23-15-7-5-13-21(19)23/h4-7,12-15,18-19H,2-3,8-11,16-17H2,1H3
InChIKeyYSCGTNDEOKGFGE-UHFFFAOYSA-N
XLogP6.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.56
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[4-(9H-thioxanthen-9-yl)butyl]piperidine with MolForge

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

Launch Full Analysis

Related Compounds

1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine
CID 3048003
(3R)-1-methyl-3-pentylpiperidine
CID 143571155
(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 56843495
10-[2-(1-methylpiperidin-3-yl)ethyl]-2-methylsulfanylphenothiazine
CID 15725336
4-(1-methylpiperidin-3-yl)butan-1-ol
CID 70064070
2-methyl-10-[[(3S)-1-methylpiperidin-3-yl]methyl]phenothiazine
CID 164922828
3-butyl-1-methylpiperidine;hydrofluoride
CID 175875067
N-propyl-3-(9H-thioxanthen-9-yl)propan-1-amine
CID 24847012
10-[(1-methylpiperidin-3-yl)methyl]-2-propylphenothiazine
CID 86303258
10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine
CID 14677
(1R)-N-[(1-methylpiperidin-3-yl)methyl]-1-phenylethanamine
CID 81350574
methylcyclohexane;1-methyl-3-pentylpiperidine
CID 143571089

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(9H-thioxanthen-9-yl)butyl]piperidine?
The IUPAC name of 1-methyl-3-[4-(9H-thioxanthen-9-yl)butyl]piperidine (CID 155569783) is 1-methyl-3-[4-(9H-thioxanthen-9-yl)butyl]piperidine.
What is the SMILES notation for 1-methyl-3-[4-(9H-thioxanthen-9-yl)butyl]piperidine?
The canonical SMILES for 1-methyl-3-[4-(9H-thioxanthen-9-yl)butyl]piperidine is CN1CCCC(CCCCC2c3ccccc3Sc3ccccc32)C1.
What is the InChIKey of 1-methyl-3-[4-(9H-thioxanthen-9-yl)butyl]piperidine?
The InChIKey is YSCGTNDEOKGFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NS/c1-24-16-8-10-18(17-24)9-2-3-11-19-20-12-4-6-14-22(20)25-23-15-7-5-13-21(19)23/h4-7,12-15,18-19H,2-3,8-11,16-17H2,1H3.
What are the key properties of 1-methyl-3-[4-(9H-thioxanthen-9-yl)butyl]piperidine?
1-methyl-3-[4-(9H-thioxanthen-9-yl)butyl]piperidine has a molecular weight of 351.56 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(9H-thioxanthen-9-yl)butyl]piperidine is sourced from PubChem (CID 155569783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).