4-(3-hydroxy-3-phenylpropyl)-N-phenylpiperazine-1-carbothioamide

C20H25N3OS — CID 122188712

IUPAC4-(3-hydroxy-3-phenylpropyl)-N-phenylpiperazine-1-carbothioamide
SMILESOC(CCN1CCN(C(=S)Nc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C20H25N3OS/c24-19(17-7-3-1-4-8-17)11-12-22-13-15-23(16-14-22)20(25)21-18-9-5-2-6-10-18/h1-10,19,24H,11-16H2,(H,21,25)
InChIKeyBZHQBWZOQLZBEY-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.12
Rot. Bonds5

About 4-(3-hydroxy-3-phenylpropyl)-N-phenylpiperazine-1-carbothioamide

4-(3-hydroxy-3-phenylpropyl)-N-phenylpiperazine-1-carbothioamide (PubChem CID 122188712) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 4-(3-hydroxy-3-phenylpropyl)-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-hydroxy-3-phenylpropyl)-N-phenylpiperazine-1-carbothioamide
PubChem CID122188712
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name4-(3-hydroxy-3-phenylpropyl)-N-phenylpiperazine-1-carbothioamide
SMILESOC(CCN1CCN(C(=S)Nc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C20H25N3OS/c24-19(17-7-3-1-4-8-17)11-12-22-13-15-23(16-14-22)20(25)21-18-9-5-2-6-10-18/h1-10,19,24H,11-16H2,(H,21,25)
InChIKeyBZHQBWZOQLZBEY-UHFFFAOYSA-N
XLogP3.12
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-Fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol
CID 53350238
4-(4-hydroxyphenyl)-N-(2-phenylethyl)-1-piperazinecarbothioamide
CID 714480
1-{2-[2-(4-Benzyl-piperidin-1-yl)-1-hydroxy-ethyl]-phenyl}-3-phenyl-urea
CID 11732727
4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 17312686
4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide
CID 70681544
N-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 70689958
1-Phenyl-2-(4-phenylpiperazino)-1-ethanol
CID 247570
1-(2,4-Dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
CID 2918685
N-(4-butylphenyl)-4-hydroxypiperidine-1-carbothioamide
CID 1825549
4-(4-hydroxyphenyl)-N-(phenylmethyl)-1-piperazinecarbothioamide
CID 2105702
3-(4-(4-Fluorophenyl)piperazin-1-yl)-1-phenylpropan-1-ol
CID 10805222
4-[hydroxy(diphenyl)methyl]-N-(4-piperidin-1-ylphenyl)piperidine-1-carbothioamide
CID 70683659

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-phenylpropyl)-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-(3-hydroxy-3-phenylpropyl)-N-phenylpiperazine-1-carbothioamide (CID 122188712) is 4-(3-hydroxy-3-phenylpropyl)-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-hydroxy-3-phenylpropyl)-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(3-hydroxy-3-phenylpropyl)-N-phenylpiperazine-1-carbothioamide is OC(CCN1CCN(C(=S)Nc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 4-(3-hydroxy-3-phenylpropyl)-N-phenylpiperazine-1-carbothioamide?
The InChIKey is BZHQBWZOQLZBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c24-19(17-7-3-1-4-8-17)11-12-22-13-15-23(16-14-22)20(25)21-18-9-5-2-6-10-18/h1-10,19,24H,11-16H2,(H,21,25).
What are the key properties of 4-(3-hydroxy-3-phenylpropyl)-N-phenylpiperazine-1-carbothioamide?
4-(3-hydroxy-3-phenylpropyl)-N-phenylpiperazine-1-carbothioamide has a molecular weight of 355.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-phenylpropyl)-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 122188712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).