4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide

C29H33N3OS — CID 70683658

IUPAC4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide
SMILESOC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C29H33N3OS/c33-29(23-9-3-1-4-10-23,24-11-5-2-6-12-24)25-17-21-32(22-18-25)28(34)30-26-13-15-27(16-14-26)31-19-7-8-20-31/h1-6,9-16,25,33H,7-8,17-22H2,(H,30,34)
InChIKeyPBMKZELQZMUTJH-UHFFFAOYSA-N
MW471.67 g/mol
LogP5.63
Rot. Bonds5

About 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide

4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide (PubChem CID 70683658) has the molecular formula C29H33N3OS and a molecular weight of 471.67 g/mol. Its IUPAC name is 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide
PubChem CID70683658
Molecular FormulaC29H33N3OS
Molecular Weight471.67 g/mol
Exact Mass471.23
IUPAC Name4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide
SMILESOC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C29H33N3OS/c33-29(23-9-3-1-4-10-23,24-11-5-2-6-12-24)25-17-21-32(22-18-25)28(34)30-26-13-15-27(16-14-26)31-19-7-8-20-31/h1-6,9-16,25,33H,7-8,17-22H2,(H,30,34)
InChIKeyPBMKZELQZMUTJH-UHFFFAOYSA-N
XLogP5.63
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide (CID 70683658) is 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide is OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide?
The InChIKey is PBMKZELQZMUTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3OS/c33-29(23-9-3-1-4-10-23,24-11-5-2-6-12-24)25-17-21-32(22-18-25)28(34)30-26-13-15-27(16-14-26)31-19-7-8-20-31/h1-6,9-16,25,33H,7-8,17-22H2,(H,30,34).
What are the key properties of 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide?
4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide has a molecular weight of 471.67 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 70683658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).