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

C18H18N2O2S2 — CID 586440

IUPAC[4-(2-hydroxybenzenecarbothioyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione
SMILESOc1ccccc1C(=S)N1CCN(C(=S)c2ccccc2O)CC1
InChIInChI=1S/C18H18N2O2S2/c21-15-7-3-1-5-13(15)17(23)19-9-11-20(12-10-19)18(24)14-6-2-4-8-16(14)22/h1-8,21-22H,9-12H2
InChIKeyLGTSXRPGGWMJOR-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.77
Rot. Bonds2

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

[4-(2-hydroxybenzenecarbothioyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione (PubChem CID 586440) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is [4-(2-hydroxybenzenecarbothioyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione.

Molecular Properties

Compound Name[4-(2-hydroxybenzenecarbothioyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione
PubChem CID586440
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name[4-(2-hydroxybenzenecarbothioyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione
SMILESOc1ccccc1C(=S)N1CCN(C(=S)c2ccccc2O)CC1
InChIInChI=1S/C18H18N2O2S2/c21-15-7-3-1-5-13(15)17(23)19-9-11-20(12-10-19)18(24)14-6-2-4-8-16(14)22/h1-8,21-22H,9-12H2
InChIKeyLGTSXRPGGWMJOR-UHFFFAOYSA-N
XLogP2.77
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxybenzenecarbothioyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione?
The IUPAC name of [4-(2-hydroxybenzenecarbothioyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione (CID 586440) is [4-(2-hydroxybenzenecarbothioyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione.
What is the SMILES notation for [4-(2-hydroxybenzenecarbothioyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione?
The canonical SMILES for [4-(2-hydroxybenzenecarbothioyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione is Oc1ccccc1C(=S)N1CCN(C(=S)c2ccccc2O)CC1.
What is the InChIKey of [4-(2-hydroxybenzenecarbothioyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione?
The InChIKey is LGTSXRPGGWMJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c21-15-7-3-1-5-13(15)17(23)19-9-11-20(12-10-19)18(24)14-6-2-4-8-16(14)22/h1-8,21-22H,9-12H2.
What are the key properties of [4-(2-hydroxybenzenecarbothioyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione?
[4-(2-hydroxybenzenecarbothioyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione has a molecular weight of 358.49 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxybenzenecarbothioyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione is sourced from PubChem (CID 586440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).