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

C17H17ClN2OS — CID 926155

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione
SMILESOc1ccccc1C(=S)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H17ClN2OS/c18-13-4-3-5-14(12-13)19-8-10-20(11-9-19)17(22)15-6-1-2-7-16(15)21/h1-7,12,21H,8-11H2
InChIKeyPUWMLRCVOXXELS-UHFFFAOYSA-N
MW332.86 g/mol
LogP3.54
Rot. Bonds2

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

[4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione (PubChem CID 926155) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione
PubChem CID926155
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione
SMILESOc1ccccc1C(=S)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H17ClN2OS/c18-13-4-3-5-14(12-13)19-8-10-20(11-9-19)17(22)15-6-1-2-7-16(15)21/h1-7,12,21H,8-11H2
InChIKeyPUWMLRCVOXXELS-UHFFFAOYSA-N
XLogP3.54
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 53.54
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

(2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione
CID 1323719
[4-(3-chlorophenyl)piperazin-1-yl]-(3-ethoxy-4-hydroxyphenyl)methanethione
CID 135715548
1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione
CID 3394778
[4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
CID 1180952
[2-(aminomethyl)phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 110452050
2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 4196573
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde
CID 108530906
1-(3-chlorophenyl)-4-[1-(2-ethoxyphenyl)ethenyl]piperazine
CID 142954737
4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 854798
[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione (CID 926155) is [4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione is Oc1ccccc1C(=S)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione?
The InChIKey is PUWMLRCVOXXELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c18-13-4-3-5-14(12-13)19-8-10-20(11-9-19)17(22)15-6-1-2-7-16(15)21/h1-7,12,21H,8-11H2.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione?
[4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione has a molecular weight of 332.86 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione is sourced from PubChem (CID 926155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).