N-(4-ethoxyphenyl)-4-[3-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide

C31H44N4O2S2 — CID 5098304

IUPACN-(4-ethoxyphenyl)-4-[3-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCC(CCCC3CCN(C(=S)Nc4ccc(OCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C31H44N4O2S2/c1-3-36-28-12-8-26(9-13-28)32-30(38)34-20-16-24(17-21-34)6-5-7-25-18-22-35(23-19-25)31(39)33-27-10-14-29(15-11-27)37-4-2/h8-15,24-25H,3-7,16-23H2,1-2H3,(H,32,38)(H,33,39)
InChIKeyLACNACITZNCIDZ-UHFFFAOYSA-N
MW568.85 g/mol
LogP7.17
Rot. Bonds10

About N-(4-ethoxyphenyl)-4-[3-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide

N-(4-ethoxyphenyl)-4-[3-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide (PubChem CID 5098304) has the molecular formula C31H44N4O2S2 and a molecular weight of 568.85 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-[3-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-[3-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide
PubChem CID5098304
Molecular FormulaC31H44N4O2S2
Molecular Weight568.85 g/mol
Exact Mass568.29
IUPAC NameN-(4-ethoxyphenyl)-4-[3-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCC(CCCC3CCN(C(=S)Nc4ccc(OCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C31H44N4O2S2/c1-3-36-28-12-8-26(9-13-28)32-30(38)34-20-16-24(17-21-34)6-5-7-25-18-22-35(23-19-25)31(39)33-27-10-14-29(15-11-27)37-4-2/h8-15,24-25H,3-7,16-23H2,1-2H3,(H,32,38)(H,33,39)
InChIKeyLACNACITZNCIDZ-UHFFFAOYSA-N
XLogP7.17
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.85
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-ethoxyphenyl)-4-[3-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-[3-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-[3-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide (CID 5098304) is N-(4-ethoxyphenyl)-4-[3-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-[3-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-[3-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide is CCOc1ccc(NC(=S)N2CCC(CCCC3CCN(C(=S)Nc4ccc(OCC)cc4)CC3)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-[3-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide?
The InChIKey is LACNACITZNCIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O2S2/c1-3-36-28-12-8-26(9-13-28)32-30(38)34-20-16-24(17-21-34)6-5-7-25-18-22-35(23-19-25)31(39)33-27-10-14-29(15-11-27)37-4-2/h8-15,24-25H,3-7,16-23H2,1-2H3,(H,32,38)(H,33,39).
What are the key properties of N-(4-ethoxyphenyl)-4-[3-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide?
N-(4-ethoxyphenyl)-4-[3-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide has a molecular weight of 568.85 g/mol, XLogP of 7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-[3-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide is sourced from PubChem (CID 5098304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).