ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate

C22H31N3O3S — CID 1258689

IUPACethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCC(C(=O)N3CCC(C)CC3)CC2)cc1
InChIInChI=1S/C22H31N3O3S/c1-3-28-21(27)18-4-6-19(7-5-18)23-22(29)25-14-10-17(11-15-25)20(26)24-12-8-16(2)9-13-24/h4-7,16-17H,3,8-15H2,1-2H3,(H,23,29)
InChIKeyVGIDYAYKDXQOEH-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.53
Rot. Bonds4

About ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate

ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate (PubChem CID 1258689) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate
PubChem CID1258689
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Nameethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCC(C(=O)N3CCC(C)CC3)CC2)cc1
InChIInChI=1S/C22H31N3O3S/c1-3-28-21(27)18-4-6-19(7-5-18)23-22(29)25-14-10-17(11-15-25)20(26)24-12-8-16(2)9-13-24/h4-7,16-17H,3,8-15H2,1-2H3,(H,23,29)
InChIKeyVGIDYAYKDXQOEH-UHFFFAOYSA-N
XLogP3.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 5296823
cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4122865
[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium
CID 4603487
ethyl 4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoate
CID 92678317
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 8627240
ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate
CID 109010573
ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate
CID 2979797
ethyl 4-[[6-(4-methylpiperidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109095536
N-(4-ethylphenyl)-4-(4-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146283
ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate
CID 19574505
ethyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113003136

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate (CID 1258689) is ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate is CCOC(=O)c1ccc(NC(=S)N2CCC(C(=O)N3CCC(C)CC3)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate?
The InChIKey is VGIDYAYKDXQOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-3-28-21(27)18-4-6-19(7-5-18)23-22(29)25-14-10-17(11-15-25)20(26)24-12-8-16(2)9-13-24/h4-7,16-17H,3,8-15H2,1-2H3,(H,23,29).
What are the key properties of ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate?
ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate has a molecular weight of 417.58 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate is sourced from PubChem (CID 1258689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).