ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate

C21H31N3O3S — CID 46373049

IUPACethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate
SMILESCCCCN(C(=S)Nc1ccc(C(=O)OCC)cc1)C1CCN(C(C)=O)CC1
InChIInChI=1S/C21H31N3O3S/c1-4-6-13-24(19-11-14-23(15-12-19)16(3)25)21(28)22-18-9-7-17(8-10-18)20(26)27-5-2/h7-10,19H,4-6,11-15H2,1-3H3,(H,22,28)
InChIKeyFYWSJKSMIHDSJJ-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.67
Rot. Bonds7

About ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate

ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate (PubChem CID 46373049) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate
PubChem CID46373049
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Nameethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate
SMILESCCCCN(C(=S)Nc1ccc(C(=O)OCC)cc1)C1CCN(C(C)=O)CC1
InChIInChI=1S/C21H31N3O3S/c1-4-6-13-24(19-11-14-23(15-12-19)16(3)25)21(28)22-18-9-7-17(8-10-18)20(26)27-5-2/h7-10,19H,4-6,11-15H2,1-3H3,(H,22,28)
InChIKeyFYWSJKSMIHDSJJ-UHFFFAOYSA-N
XLogP3.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.67
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

1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea
CID 4668148
1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea
CID 4230778
cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4122865
ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 1258689
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate
CID 113115882
ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 5296823
[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium
CID 4603487
butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate
CID 8904442
ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate
CID 46372350
ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3803670
ethyl 4-[(1-carbamoylpiperidin-4-yl)amino]benzoate
CID 43774396

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate (CID 46373049) is ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate is CCCCN(C(=S)Nc1ccc(C(=O)OCC)cc1)C1CCN(C(C)=O)CC1.
What is the InChIKey of ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate?
The InChIKey is FYWSJKSMIHDSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-4-6-13-24(19-11-14-23(15-12-19)16(3)25)21(28)22-18-9-7-17(8-10-18)20(26)27-5-2/h7-10,19H,4-6,11-15H2,1-3H3,(H,22,28).
What are the key properties of ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate?
ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate has a molecular weight of 405.56 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate is sourced from PubChem (CID 46373049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).