N-ethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide

C28H31N3O2S — CID 70696287

IUPACN-ethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide
SMILESCCNC(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H31N3O2S/c1-2-29-26(32)21-13-15-25(16-14-21)30-27(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,2,17-20H2,1H3,(H,29,32)(H,30,34)
InChIKeyYVAZFZGBEXQTDY-UHFFFAOYSA-N
MW473.64 g/mol
LogP4.78
Rot. Bonds6

About N-ethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide

N-ethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide (PubChem CID 70696287) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is N-ethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide
PubChem CID70696287
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC NameN-ethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide
SMILESCCNC(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H31N3O2S/c1-2-29-26(32)21-13-15-25(16-14-21)30-27(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,2,17-20H2,1H3,(H,29,32)(H,30,34)
InChIKeyYVAZFZGBEXQTDY-UHFFFAOYSA-N
XLogP4.78
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.78
H-Bond Donors ≤ 53
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 N-ethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide?
The IUPAC name of N-ethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide (CID 70696287) is N-ethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide.
What is the SMILES notation for N-ethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide?
The canonical SMILES for N-ethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide is CCNC(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-ethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide?
The InChIKey is YVAZFZGBEXQTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-2-29-26(32)21-13-15-25(16-14-21)30-27(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,2,17-20H2,1H3,(H,29,32)(H,30,34).
What are the key properties of N-ethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide?
N-ethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide has a molecular weight of 473.64 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide is sourced from PubChem (CID 70696287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).