4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]-N,N-dimethylbenzamide

C28H31N3O2S — CID 70681545

IUPAC4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H31N3O2S/c1-30(2)26(32)21-13-15-25(16-14-21)29-27(34)31-19-17-24(18-20-31)28(33,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,24,33H,17-20H2,1-2H3,(H,29,34)
InChIKeySFRYIWIBRCOHJD-UHFFFAOYSA-N
MW473.64 g/mol
LogP4.73
Rot. Bonds5

About 4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]-N,N-dimethylbenzamide

4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]-N,N-dimethylbenzamide (PubChem CID 70681545) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is 4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]-N,N-dimethylbenzamide
PubChem CID70681545
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC Name4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H31N3O2S/c1-30(2)26(32)21-13-15-25(16-14-21)29-27(34)31-19-17-24(18-20-31)28(33,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,24,33H,17-20H2,1-2H3,(H,29,34)
InChIKeySFRYIWIBRCOHJD-UHFFFAOYSA-N
XLogP4.73
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.73
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-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]-N,N-dimethylbenzamide (CID 70681545) is 4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]-N,N-dimethylbenzamide?
The InChIKey is SFRYIWIBRCOHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-30(2)26(32)21-13-15-25(16-14-21)29-27(34)31-19-17-24(18-20-31)28(33,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,24,33H,17-20H2,1-2H3,(H,29,34).
What are the key properties of 4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]-N,N-dimethylbenzamide?
4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]-N,N-dimethylbenzamide has a molecular weight of 473.64 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 70681545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).