1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine

C21H26N2S — CID 3048003

IUPAC1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine
SMILESCN1CCN(CCCC2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H26N2S/c1-22-13-15-23(16-14-22)12-6-9-17-18-7-2-4-10-20(18)24-21-11-5-3-8-19(17)21/h2-5,7-8,10-11,17H,6,9,12-16H2,1H3
InChIKeyCSOREJCKBIZWKF-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.31
Rot. Bonds4

About 1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine

1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine (PubChem CID 3048003) has the molecular formula C21H26N2S and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine
PubChem CID3048003
Molecular FormulaC21H26N2S
Molecular Weight338.52 g/mol
Exact Mass338.18
IUPAC Name1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine
SMILESCN1CCN(CCCC2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H26N2S/c1-22-13-15-23(16-14-22)12-6-9-17-18-7-2-4-10-20(18)24-21-11-5-3-8-19(17)21/h2-5,7-8,10-11,17H,6,9,12-16H2,1H3
InChIKeyCSOREJCKBIZWKF-UHFFFAOYSA-N
XLogP4.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine?
The IUPAC name of 1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine (CID 3048003) is 1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine.
What is the SMILES notation for 1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine?
The canonical SMILES for 1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine is CN1CCN(CCCC2c3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine?
The InChIKey is CSOREJCKBIZWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2S/c1-22-13-15-23(16-14-22)12-6-9-17-18-7-2-4-10-20(18)24-21-11-5-3-8-19(17)21/h2-5,7-8,10-11,17H,6,9,12-16H2,1H3.
What are the key properties of 1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine?
1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine has a molecular weight of 338.52 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine is sourced from PubChem (CID 3048003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).