(4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione

C24H32N2O2S — CID 4646277

IUPAC(4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione
SMILESCCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCC(C)C
InChIInChI=1S/C24H32N2O2S/c1-4-27-23-16-21(10-11-22(23)28-18-19(2)3)24(29)26-14-12-25(13-15-26)17-20-8-6-5-7-9-20/h5-11,16,19H,4,12-15,17-18H2,1-3H3
InChIKeyCLZOMGQXEBVGBX-UHFFFAOYSA-N
MW412.60 g/mol
LogP4.61
Rot. Bonds8

About (4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione

(4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione (PubChem CID 4646277) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione
PubChem CID4646277
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC Name(4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione
SMILESCCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCC(C)C
InChIInChI=1S/C24H32N2O2S/c1-4-27-23-16-21(10-11-22(23)28-18-19(2)3)24(29)26-14-12-25(13-15-26)17-20-8-6-5-7-9-20/h5-11,16,19H,4,12-15,17-18H2,1-3H3
InChIKeyCLZOMGQXEBVGBX-UHFFFAOYSA-N
XLogP4.61
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione with MolForge

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Related Compounds

(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
(4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione
CID 3913014
(4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione
CID 4003675
(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione
CID 1142376
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126274009
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide
CID 17174815
(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione
CID 126374224
(4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione
CID 126373362
[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate
CID 1041882
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126263965
N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-3,4-diethoxybenzamide
CID 16881049

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione (CID 4646277) is (4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione is CCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCC(C)C.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione?
The InChIKey is CLZOMGQXEBVGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-4-27-23-16-21(10-11-22(23)28-18-19(2)3)24(29)26-14-12-25(13-15-26)17-20-8-6-5-7-9-20/h5-11,16,19H,4,12-15,17-18H2,1-3H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione?
(4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione has a molecular weight of 412.60 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione is sourced from PubChem (CID 4646277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).