4-(4-hydroxyphenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide

C19H23N3OS — CID 714480

IUPAC4-(4-hydroxyphenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESOc1ccc(N2CCN(C(=S)NCCc3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3OS/c23-18-8-6-17(7-9-18)21-12-14-22(15-13-21)19(24)20-11-10-16-4-2-1-3-5-16/h1-9,23H,10-15H2,(H,20,24)
InChIKeyUYRKTXJAOGZAQE-UHFFFAOYSA-N
MW341.48 g/mol
LogP2.63
Rot. Bonds4

About 4-(4-hydroxyphenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide

4-(4-hydroxyphenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide (PubChem CID 714480) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
PubChem CID714480
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name4-(4-hydroxyphenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESOc1ccc(N2CCN(C(=S)NCCc3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3OS/c23-18-8-6-17(7-9-18)21-12-14-22(15-13-21)19(24)20-11-10-16-4-2-1-3-5-16/h1-9,23H,10-15H2,(H,20,24)
InChIKeyUYRKTXJAOGZAQE-UHFFFAOYSA-N
XLogP2.63
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-hydroxyphenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-hydroxyphenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide (CID 714480) is 4-(4-hydroxyphenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-hydroxyphenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-hydroxyphenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide is Oc1ccc(N2CCN(C(=S)NCCc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is UYRKTXJAOGZAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c23-18-8-6-17(7-9-18)21-12-14-22(15-13-21)19(24)20-11-10-16-4-2-1-3-5-16/h1-9,23H,10-15H2,(H,20,24).
What are the key properties of 4-(4-hydroxyphenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
4-(4-hydroxyphenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 341.48 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 714480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).