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

C26H28N2O2S — CID 2936750

IUPAC4-[hydroxy(diphenyl)methyl]-N-(4-methoxyphenyl)piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N2O2S/c1-30-24-14-12-23(13-15-24)27-25(31)28-18-16-22(17-19-28)26(29,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22,29H,16-19H2,1H3,(H,27,31)
InChIKeyVIPUANDTXVAADT-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.04
Rot. Bonds5

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

4-[hydroxy(diphenyl)methyl]-N-(4-methoxyphenyl)piperidine-1-carbothioamide (PubChem CID 2936750) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is 4-[hydroxy(diphenyl)methyl]-N-(4-methoxyphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[hydroxy(diphenyl)methyl]-N-(4-methoxyphenyl)piperidine-1-carbothioamide
PubChem CID2936750
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC Name4-[hydroxy(diphenyl)methyl]-N-(4-methoxyphenyl)piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N2O2S/c1-30-24-14-12-23(13-15-24)27-25(31)28-18-16-22(17-19-28)26(29,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22,29H,16-19H2,1H3,(H,27,31)
InChIKeyVIPUANDTXVAADT-UHFFFAOYSA-N
XLogP5.04
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.04
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-[hydroxy(diphenyl)methyl]-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[hydroxy(diphenyl)methyl]-N-(4-methoxyphenyl)piperidine-1-carbothioamide (CID 2936750) is 4-[hydroxy(diphenyl)methyl]-N-(4-methoxyphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[hydroxy(diphenyl)methyl]-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[hydroxy(diphenyl)methyl]-N-(4-methoxyphenyl)piperidine-1-carbothioamide is COc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[hydroxy(diphenyl)methyl]-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
The InChIKey is VIPUANDTXVAADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-30-24-14-12-23(13-15-24)27-25(31)28-18-16-22(17-19-28)26(29,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22,29H,16-19H2,1H3,(H,27,31).
What are the key properties of 4-[hydroxy(diphenyl)methyl]-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
4-[hydroxy(diphenyl)methyl]-N-(4-methoxyphenyl)piperidine-1-carbothioamide has a molecular weight of 432.59 g/mol, XLogP of 5.04, 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-methoxyphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 2936750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).