ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate

C20H26N4O3S — CID 19907874

IUPACethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=S)Nc2ccccc2NCc2ccoc2)CC1
InChIInChI=1S/C20H26N4O3S/c1-2-27-20(25)24-10-7-16(8-11-24)22-19(28)23-18-6-4-3-5-17(18)21-13-15-9-12-26-14-15/h3-6,9,12,14,16,21H,2,7-8,10-11,13H2,1H3,(H2,22,23,28)
InChIKeyLBUSMZUHVCOKHA-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.80
Rot. Bonds6

About ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate

ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate (PubChem CID 19907874) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate
PubChem CID19907874
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Nameethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=S)Nc2ccccc2NCc2ccoc2)CC1
InChIInChI=1S/C20H26N4O3S/c1-2-27-20(25)24-10-7-16(8-11-24)22-19(28)23-18-6-4-3-5-17(18)21-13-15-9-12-26-14-15/h3-6,9,12,14,16,21H,2,7-8,10-11,13H2,1H3,(H2,22,23,28)
InChIKeyLBUSMZUHVCOKHA-UHFFFAOYSA-N
XLogP3.80
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate 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

ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate
CID 15725102
ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 23345169
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 3592597
ethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate
CID 19734425
ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate
CID 113218404
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[3-(2-ethylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028834
ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109327101
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate (CID 19907874) is ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=S)Nc2ccccc2NCc2ccoc2)CC1.
What is the InChIKey of ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate?
The InChIKey is LBUSMZUHVCOKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-2-27-20(25)24-10-7-16(8-11-24)22-19(28)23-18-6-4-3-5-17(18)21-13-15-9-12-26-14-15/h3-6,9,12,14,16,21H,2,7-8,10-11,13H2,1H3,(H2,22,23,28).
What are the key properties of ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate?
ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate is sourced from PubChem (CID 19907874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).