ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate

C22H27N3O2S — CID 100623987

IUPACethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C22H27N3O2S/c1-2-27-21(26)18-7-6-8-19(15-18)24-22(28)23-16-17-9-11-20(12-10-17)25-13-4-3-5-14-25/h6-12,15H,2-5,13-14,16H2,1H3,(H2,23,24,28)
InChIKeyJXBOGKSWNSTZJR-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.34
Rot. Bonds6

About ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate

ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate (PubChem CID 100623987) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
PubChem CID100623987
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Nameethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C22H27N3O2S/c1-2-27-21(26)18-7-6-8-19(15-18)24-22(28)23-16-17-9-11-20(12-10-17)25-13-4-3-5-14-25/h6-12,15H,2-5,13-14,16H2,1H3,(H2,23,24,28)
InChIKeyJXBOGKSWNSTZJR-UHFFFAOYSA-N
XLogP4.34
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623885
1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100624256
N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide
CID 100624395
ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate
CID 23735790
1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076129
ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate
CID 100602892
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 100625557
ethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate
CID 4669279
1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea
CID 100624677
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
CID 17284846
ethyl 3-acetamidobenzoate
CID 700589

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate (CID 100623987) is ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)NCc2ccc(N3CCCCC3)cc2)c1.
What is the InChIKey of ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate?
The InChIKey is JXBOGKSWNSTZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-2-27-21(26)18-7-6-8-19(15-18)24-22(28)23-16-17-9-11-20(12-10-17)25-13-4-3-5-14-25/h6-12,15H,2-5,13-14,16H2,1H3,(H2,23,24,28).
What are the key properties of ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate?
ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate has a molecular weight of 397.54 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate is sourced from PubChem (CID 100623987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).