N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide

C21H31N3O2S — CID 3218683

IUPACN-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide
SMILESCCOc1ccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)cc1
InChIInChI=1S/C21H31N3O2S/c1-2-26-19-10-8-17(9-11-19)23-21(27)24-14-12-18(13-15-24)22-20(25)16-6-4-3-5-7-16/h8-11,16,18H,2-7,12-15H2,1H3,(H,22,25)(H,23,27)
InChIKeyYQJWRQPYNKZTEW-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.94
Rot. Bonds5

About N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide

N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide (PubChem CID 3218683) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide
PubChem CID3218683
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC NameN-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide
SMILESCCOc1ccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)cc1
InChIInChI=1S/C21H31N3O2S/c1-2-26-19-10-8-17(9-11-19)23-21(27)24-14-12-18(13-15-24)22-20(25)16-6-4-3-5-7-16/h8-11,16,18H,2-7,12-15H2,1H3,(H,22,25)(H,23,27)
InChIKeyYQJWRQPYNKZTEW-UHFFFAOYSA-N
XLogP3.94
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide 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-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide (CID 3218683) is N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide is CCOc1ccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)cc1.
What is the InChIKey of N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide?
The InChIKey is YQJWRQPYNKZTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-2-26-19-10-8-17(9-11-19)23-21(27)24-14-12-18(13-15-24)22-20(25)16-6-4-3-5-7-16/h8-11,16,18H,2-7,12-15H2,1H3,(H,22,25)(H,23,27).
What are the key properties of N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide?
N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide has a molecular weight of 389.57 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide is sourced from PubChem (CID 3218683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).