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

C18H20N2OS — CID 800506

IUPAC(4-hydroxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanethione
SMILESCc1ccccc1N1CCN(C(=S)c2ccc(O)cc2)CC1
InChIInChI=1S/C18H20N2OS/c1-14-4-2-3-5-17(14)19-10-12-20(13-11-19)18(22)15-6-8-16(21)9-7-15/h2-9,21H,10-13H2,1H3
InChIKeyZDBUSEVZJYBMIZ-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.20
Rot. Bonds2

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

(4-hydroxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanethione (PubChem CID 800506) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is (4-hydroxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanethione.

Molecular Properties

Compound Name(4-hydroxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanethione
PubChem CID800506
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name(4-hydroxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanethione
SMILESCc1ccccc1N1CCN(C(=S)c2ccc(O)cc2)CC1
InChIInChI=1S/C18H20N2OS/c1-14-4-2-3-5-17(14)19-10-12-20(13-11-19)18(22)15-6-8-16(21)9-7-15/h2-9,21H,10-13H2,1H3
InChIKeyZDBUSEVZJYBMIZ-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-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione
CID 1032970
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 975323
(4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 1303892
[4-(2-methylphenyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 18111082
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066
[4-(2-methylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 589575
[4-(2-methylphenyl)piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 18147919
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212
(2-bromophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249489
1,3-bis(2-methylphenyl)imidazolidine;ethane
CID 145329565
1-(2-methylphenyl)azetidine;hydrochloride
CID 176582976

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanethione?
The IUPAC name of (4-hydroxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanethione (CID 800506) is (4-hydroxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanethione.
What is the SMILES notation for (4-hydroxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanethione?
The canonical SMILES for (4-hydroxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanethione is Cc1ccccc1N1CCN(C(=S)c2ccc(O)cc2)CC1.
What is the InChIKey of (4-hydroxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanethione?
The InChIKey is ZDBUSEVZJYBMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-14-4-2-3-5-17(14)19-10-12-20(13-11-19)18(22)15-6-8-16(21)9-7-15/h2-9,21H,10-13H2,1H3.
What are the key properties of (4-hydroxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanethione?
(4-hydroxyphenyl)-[4-(2-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 (4-hydroxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanethione is sourced from PubChem (CID 800506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).