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

C19H21ClN2O2S — CID 135715548

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-(3-ethoxy-4-hydroxyphenyl)methanethione
SMILESCCOc1cc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)ccc1O
InChIInChI=1S/C19H21ClN2O2S/c1-2-24-18-12-14(6-7-17(18)23)19(25)22-10-8-21(9-11-22)16-5-3-4-15(20)13-16/h3-7,12-13,23H,2,8-11H2,1H3
InChIKeyQPZJJWRVKRWPCC-UHFFFAOYSA-N
MW376.91 g/mol
LogP3.94
Rot. Bonds4

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

[4-(3-chlorophenyl)piperazin-1-yl]-(3-ethoxy-4-hydroxyphenyl)methanethione (PubChem CID 135715548) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-(3-ethoxy-4-hydroxyphenyl)methanethione.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-(3-ethoxy-4-hydroxyphenyl)methanethione
PubChem CID135715548
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-(3-ethoxy-4-hydroxyphenyl)methanethione
SMILESCCOc1cc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)ccc1O
InChIInChI=1S/C19H21ClN2O2S/c1-2-24-18-12-14(6-7-17(18)23)19(25)22-10-8-21(9-11-22)16-5-3-4-15(20)13-16/h3-7,12-13,23H,2,8-11H2,1H3
InChIKeyQPZJJWRVKRWPCC-UHFFFAOYSA-N
XLogP3.94
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 1116272
1-(3-chlorophenyl)-4-[1-(2-ethoxyphenyl)ethenyl]piperazine
CID 142954737
[4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
CID 1180952
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
[4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione
CID 926155
1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 112769273
[4-(3-chlorophenyl)piperazin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9146603
ethyl (4S,5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41457172
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
(4-bromophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069932
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 134059605

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(3-ethoxy-4-hydroxyphenyl)methanethione?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(3-ethoxy-4-hydroxyphenyl)methanethione (CID 135715548) is [4-(3-chlorophenyl)piperazin-1-yl]-(3-ethoxy-4-hydroxyphenyl)methanethione.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-(3-ethoxy-4-hydroxyphenyl)methanethione?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-(3-ethoxy-4-hydroxyphenyl)methanethione is CCOc1cc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)ccc1O.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-(3-ethoxy-4-hydroxyphenyl)methanethione?
The InChIKey is QPZJJWRVKRWPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-2-24-18-12-14(6-7-17(18)23)19(25)22-10-8-21(9-11-22)16-5-3-4-15(20)13-16/h3-7,12-13,23H,2,8-11H2,1H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-(3-ethoxy-4-hydroxyphenyl)methanethione?
[4-(3-chlorophenyl)piperazin-1-yl]-(3-ethoxy-4-hydroxyphenyl)methanethione has a molecular weight of 376.91 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-(3-ethoxy-4-hydroxyphenyl)methanethione is sourced from PubChem (CID 135715548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).