ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate

C15H21N3O3S — CID 15725102

IUPACethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=S)Nc2ccccc2O)CC1
InChIInChI=1S/C15H21N3O3S/c1-2-21-15(20)18-9-7-11(8-10-18)16-14(22)17-12-5-3-4-6-13(12)19/h3-6,11,19H,2,7-10H2,1H3,(H2,16,17,22)
InChIKeyOGSBRHXJCXCALZ-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.30
Rot. Bonds3

About ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate

ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate (PubChem CID 15725102) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate
PubChem CID15725102
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Nameethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=S)Nc2ccccc2O)CC1
InChIInChI=1S/C15H21N3O3S/c1-2-21-15(20)18-9-7-11(8-10-18)16-14(22)17-12-5-3-4-6-13(12)19/h3-6,11,19H,2,7-10H2,1H3,(H2,16,17,22)
InChIKeyOGSBRHXJCXCALZ-UHFFFAOYSA-N
XLogP2.30
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 19907874
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 3592597
ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 23345169
ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate
CID 113218404
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[3-(2-ethylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028834
ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 3279348
ethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 47033315
ethyl 4-(2-ethoxyanilino)piperidine-1-carboxylate
CID 43758190
ethyl 1-[(2-hydroxyphenyl)carbamoyl]piperidine-4-carboxylate
CID 108871379

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate (CID 15725102) is ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=S)Nc2ccccc2O)CC1.
What is the InChIKey of ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate?
The InChIKey is OGSBRHXJCXCALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-2-21-15(20)18-9-7-11(8-10-18)16-14(22)17-12-5-3-4-6-13(12)19/h3-6,11,19H,2,7-10H2,1H3,(H2,16,17,22).
What are the key properties of ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate?
ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate has a molecular weight of 323.42 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate is sourced from PubChem (CID 15725102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).