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

C21H27N2OS+ — CID 2202688

IUPAC(4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione
SMILESCC[NH+]1CCN(C(=S)c2ccccc2OCc2ccc(C)cc2)CC1
InChIInChI=1S/C21H26N2OS/c1-3-22-12-14-23(15-13-22)21(25)19-6-4-5-7-20(19)24-16-18-10-8-17(2)9-11-18/h4-11H,3,12-16H2,1-2H3/p+1
InChIKeyNOTBJOPTPKIOEZ-UHFFFAOYSA-O
MW355.53 g/mol
LogP2.47
Rot. Bonds5

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

(4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione (PubChem CID 2202688) has the molecular formula C21H27N2OS+ and a molecular weight of 355.53 g/mol. Its IUPAC name is (4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione.

Molecular Properties

Compound Name(4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione
PubChem CID2202688
Molecular FormulaC21H27N2OS+
Molecular Weight355.53 g/mol
Exact Mass355.18
IUPAC Name(4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione
SMILESCC[NH+]1CCN(C(=S)c2ccccc2OCc2ccc(C)cc2)CC1
InChIInChI=1S/C21H26N2OS/c1-3-22-12-14-23(15-13-22)21(25)19-6-4-5-7-20(19)24-16-18-10-8-17(2)9-11-18/h4-11H,3,12-16H2,1-2H3/p+1
InChIKeyNOTBJOPTPKIOEZ-UHFFFAOYSA-O
XLogP2.47
TPSA16.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.47
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-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione
CID 2203511
[2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
CID 838528
[2-[(4-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 4291255
4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 7470249
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
2-[(4-methylphenyl)methoxy]benzoyl chloride
CID 46779704
(2-ethoxyphenyl)-piperidin-1-ylmethanethione
CID 926138
(4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione
CID 7478968
(4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate
CID 7901065
[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226155
[2-[(4-methylphenyl)methoxy]phenyl]methanol
CID 887273
2-methylpropyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186357

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione?
The IUPAC name of (4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione (CID 2202688) is (4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione.
What is the SMILES notation for (4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione?
The canonical SMILES for (4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione is CC[NH+]1CCN(C(=S)c2ccccc2OCc2ccc(C)cc2)CC1.
What is the InChIKey of (4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione?
The InChIKey is NOTBJOPTPKIOEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2OS/c1-3-22-12-14-23(15-13-22)21(25)19-6-4-5-7-20(19)24-16-18-10-8-17(2)9-11-18/h4-11H,3,12-16H2,1-2H3/p+1.
What are the key properties of (4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione?
(4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione has a molecular weight of 355.53 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione is sourced from PubChem (CID 2202688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).