cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium

C22H34N3O2S+ — CID 4122865

IUPACcyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
SMILESCCOC(=O)c1ccc(NC(=S)N2CCC([NH+](C)C3CCCCC3)CC2)cc1
InChIInChI=1S/C22H33N3O2S/c1-3-27-21(26)17-9-11-18(12-10-17)23-22(28)25-15-13-20(14-16-25)24(2)19-7-5-4-6-8-19/h9-12,19-20H,3-8,13-16H2,1-2H3,(H,23,28)/p+1
InChIKeyPKPITBLYAOUYFE-UHFFFAOYSA-O
MW404.60 g/mol
LogP2.87
Rot. Bonds5

About cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium

cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium (PubChem CID 4122865) has the molecular formula C22H34N3O2S+ and a molecular weight of 404.60 g/mol. Its IUPAC name is cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium.

Molecular Properties

Compound Namecyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
PubChem CID4122865
Molecular FormulaC22H34N3O2S+
Molecular Weight404.60 g/mol
Exact Mass404.24
IUPAC Namecyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
SMILESCCOC(=O)c1ccc(NC(=S)N2CCC([NH+](C)C3CCCCC3)CC2)cc1
InChIInChI=1S/C22H33N3O2S/c1-3-27-21(26)17-9-11-18(12-10-17)23-22(28)25-15-13-20(14-16-25)24(2)19-7-5-4-6-8-19/h9-12,19-20H,3-8,13-16H2,1-2H3,(H,23,28)/p+1
InChIKeyPKPITBLYAOUYFE-UHFFFAOYSA-O
XLogP2.87
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium
CID 4603487
ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 1258689
ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 5296823
ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate
CID 2979797
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
ethyl 4-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112989355
ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
CID 19655092
ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate
CID 46373049
ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate
CID 19574505
cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4250840
cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 5216675
ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2946996

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
The IUPAC name of cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium (CID 4122865) is cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium.
What is the SMILES notation for cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
The canonical SMILES for cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium is CCOC(=O)c1ccc(NC(=S)N2CCC([NH+](C)C3CCCCC3)CC2)cc1.
What is the InChIKey of cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
The InChIKey is PKPITBLYAOUYFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H33N3O2S/c1-3-27-21(26)17-9-11-18(12-10-17)23-22(28)25-15-13-20(14-16-25)24(2)19-7-5-4-6-8-19/h9-12,19-20H,3-8,13-16H2,1-2H3,(H,23,28)/p+1.
What are the key properties of cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium has a molecular weight of 404.60 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium is sourced from PubChem (CID 4122865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).