(2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione

C19H22N2O3S — CID 135715508

IUPAC(2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione
SMILESCOc1ccc(N2CCN(C(=S)c3cccc(OC)c3O)CC2)cc1
InChIInChI=1S/C19H22N2O3S/c1-23-15-8-6-14(7-9-15)20-10-12-21(13-11-20)19(25)16-4-3-5-17(24-2)18(16)22/h3-9,22H,10-13H2,1-2H3
InChIKeyCPLDTUPMIJBPJU-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.91
Rot. Bonds4

About (2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione

(2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione (PubChem CID 135715508) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione.

Molecular Properties

Compound Name(2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione
PubChem CID135715508
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione
SMILESCOc1ccc(N2CCN(C(=S)c3cccc(OC)c3O)CC2)cc1
InChIInChI=1S/C19H22N2O3S/c1-23-15-8-6-14(7-9-15)20-10-12-21(13-11-20)19(25)16-4-3-5-17(24-2)18(16)22/h3-9,22H,10-13H2,1-2H3
InChIKeyCPLDTUPMIJBPJU-UHFFFAOYSA-N
XLogP2.91
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
(2,6-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113077374
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione
CID 2216789
4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 87704248
3-(2,6-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 100789580
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7260771
N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111243158
2-(2-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 6466814
N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149
(2-hydroxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 112789368
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 2948850

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione?
The IUPAC name of (2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione (CID 135715508) is (2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione.
What is the SMILES notation for (2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione?
The canonical SMILES for (2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione is COc1ccc(N2CCN(C(=S)c3cccc(OC)c3O)CC2)cc1.
What is the InChIKey of (2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione?
The InChIKey is CPLDTUPMIJBPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-23-15-8-6-14(7-9-15)20-10-12-21(13-11-20)19(25)16-4-3-5-17(24-2)18(16)22/h3-9,22H,10-13H2,1-2H3.
What are the key properties of (2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione?
(2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione has a molecular weight of 358.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione is sourced from PubChem (CID 135715508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).