3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiomorpholine

C15H22ClN3S — CID 82916644

IUPAC3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiomorpholine
SMILESClc1ccc(N2CCN(CC3CSCCN3)CC2)cc1
InChIInChI=1S/C15H22ClN3S/c16-13-1-3-15(4-2-13)19-8-6-18(7-9-19)11-14-12-20-10-5-17-14/h1-4,14,17H,5-12H2
InChIKeyKIXSRLKBBYHBHV-UHFFFAOYSA-N
MW311.88 g/mol
LogP2.17
Rot. Bonds3

About 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiomorpholine

3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiomorpholine (PubChem CID 82916644) has the molecular formula C15H22ClN3S and a molecular weight of 311.88 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiomorpholine
PubChem CID82916644
Molecular FormulaC15H22ClN3S
Molecular Weight311.88 g/mol
Exact Mass311.12
IUPAC Name3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiomorpholine
SMILESClc1ccc(N2CCN(CC3CSCCN3)CC2)cc1
InChIInChI=1S/C15H22ClN3S/c16-13-1-3-15(4-2-13)19-8-6-18(7-9-19)11-14-12-20-10-5-17-14/h1-4,14,17H,5-12H2
InChIKeyKIXSRLKBBYHBHV-UHFFFAOYSA-N
XLogP2.17
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiomorpholine?
The IUPAC name of 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiomorpholine (CID 82916644) is 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiomorpholine.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiomorpholine?
The canonical SMILES for 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiomorpholine is Clc1ccc(N2CCN(CC3CSCCN3)CC2)cc1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiomorpholine?
The InChIKey is KIXSRLKBBYHBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3S/c16-13-1-3-15(4-2-13)19-8-6-18(7-9-19)11-14-12-20-10-5-17-14/h1-4,14,17H,5-12H2.
What are the key properties of 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiomorpholine?
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiomorpholine has a molecular weight of 311.88 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]thiomorpholine is sourced from PubChem (CID 82916644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).