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

C15H20ClN3O2S — CID 3869393

IUPACethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=S)Nc2ccccc2Cl)CC1
InChIInChI=1S/C15H20ClN3O2S/c1-2-21-15(20)19-9-7-11(8-10-19)17-14(22)18-13-6-4-3-5-12(13)16/h3-6,11H,2,7-10H2,1H3,(H2,17,18,22)
InChIKeyHZQBAVKYHBRDDI-UHFFFAOYSA-N
MW341.86 g/mol
LogP3.25
Rot. Bonds3

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

ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate (PubChem CID 3869393) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
PubChem CID3869393
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Nameethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=S)Nc2ccccc2Cl)CC1
InChIInChI=1S/C15H20ClN3O2S/c1-2-21-15(20)19-9-7-11(8-10-19)17-14(22)18-13-6-4-3-5-12(13)16/h3-6,11H,2,7-10H2,1H3,(H2,17,18,22)
InChIKeyHZQBAVKYHBRDDI-UHFFFAOYSA-N
XLogP3.25
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate
CID 15725102
ethyl 4-[[3-(2-chloroanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 109028946
1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
CID 17282493
ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 19907874
ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 3279348
ethyl 4-[[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]acetyl]amino]piperidine-1-carboxylate
CID 3586472
ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108500387
ethyl 4-[(2-chloro-6-fluorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 108896619
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 3592597
ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 46631043
ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112875223
ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 23345169

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate (CID 3869393) is ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=S)Nc2ccccc2Cl)CC1.
What is the InChIKey of ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate?
The InChIKey is HZQBAVKYHBRDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2S/c1-2-21-15(20)19-9-7-11(8-10-19)17-14(22)18-13-6-4-3-5-12(13)16/h3-6,11H,2,7-10H2,1H3,(H2,17,18,22).
What are the key properties of ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate?
ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate has a molecular weight of 341.86 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate is sourced from PubChem (CID 3869393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).