(4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione

C26H29N2OS+ — CID 2203511

IUPAC(4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione
SMILESCc1ccc(COc2ccccc2C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N2OS/c1-21-11-13-23(14-12-21)20-29-25-10-6-5-9-24(25)26(30)28-17-15-27(16-18-28)19-22-7-3-2-4-8-22/h2-14H,15-20H2,1H3/p+1
InChIKeyKQQBIWUVKBBSIF-UHFFFAOYSA-O
MW417.60 g/mol
LogP3.65
Rot. Bonds6

About (4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione

(4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione (PubChem CID 2203511) has the molecular formula C26H29N2OS+ and a molecular weight of 417.60 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione
PubChem CID2203511
Molecular FormulaC26H29N2OS+
Molecular Weight417.60 g/mol
Exact Mass417.20
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione
SMILESCc1ccc(COc2ccccc2C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N2OS/c1-21-11-13-23(14-12-21)20-29-25-10-6-5-9-24(25)26(30)28-17-15-27(16-18-28)19-22-7-3-2-4-8-22/h2-14H,15-20H2,1H3/p+1
InChIKeyKQQBIWUVKBBSIF-UHFFFAOYSA-O
XLogP3.65
TPSA16.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione
CID 2202688
[2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
CID 838528
[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226155
[2-[(4-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 4291255
(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
CID 9041611
N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide
CID 4048530
(4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione
CID 7446558
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-phenylpiperazin-1-ium
CID 7440782
2-[(4-methylphenyl)methoxy]benzoyl chloride
CID 46779704
2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide
CID 9092886
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione (CID 2203511) is (4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione is Cc1ccc(COc2ccccc2C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione?
The InChIKey is KQQBIWUVKBBSIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N2OS/c1-21-11-13-23(14-12-21)20-29-25-10-6-5-9-24(25)26(30)28-17-15-27(16-18-28)19-22-7-3-2-4-8-22/h2-14H,15-20H2,1H3/p+1.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione?
(4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione has a molecular weight of 417.60 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione is sourced from PubChem (CID 2203511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).