(2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione

C18H20N2OS — CID 1323719

IUPAC(2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione
SMILESCc1cccc(N2CCN(C(=S)c3ccccc3O)CC2)c1
InChIInChI=1S/C18H20N2OS/c1-14-5-4-6-15(13-14)19-9-11-20(12-10-19)18(22)16-7-2-3-8-17(16)21/h2-8,13,21H,9-12H2,1H3
InChIKeyDQAIIDCAGISQLZ-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.20
Rot. Bonds2

About (2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione

(2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione (PubChem CID 1323719) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is (2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione.

Molecular Properties

Compound Name(2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione
PubChem CID1323719
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name(2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione
SMILESCc1cccc(N2CCN(C(=S)c3ccccc3O)CC2)c1
InChIInChI=1S/C18H20N2OS/c1-14-5-4-6-15(13-14)19-9-11-20(12-10-19)18(22)16-7-2-3-8-17(16)21/h2-8,13,21H,9-12H2,1H3
InChIKeyDQAIIDCAGISQLZ-UHFFFAOYSA-N
XLogP3.20
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione
CID 926155
(5-bromo-2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27164936
(2-hydroxy-5-methoxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 17421447
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
4-[4-(3-methylphenyl)piperazine-1-carbonyl]piperazine-1-carbaldehyde
CID 108988584
N-(2-hydroxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108514363
2-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzamide
CID 108529398
[5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione
CID 1292490
(2,4-dimethylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18120424
(3-amino-2-methylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 28723176
(2-hydroxy-4-methoxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25398097
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione?
The IUPAC name of (2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione (CID 1323719) is (2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione.
What is the SMILES notation for (2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione?
The canonical SMILES for (2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione is Cc1cccc(N2CCN(C(=S)c3ccccc3O)CC2)c1.
What is the InChIKey of (2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione?
The InChIKey is DQAIIDCAGISQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-14-5-4-6-15(13-14)19-9-11-20(12-10-19)18(22)16-7-2-3-8-17(16)21/h2-8,13,21H,9-12H2,1H3.
What are the key properties of (2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione?
(2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione has a molecular weight of 312.44 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione is sourced from PubChem (CID 1323719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).