methyl 4-(piperidine-1-carbothioyl)benzoate

C14H17NO2S — CID 974544

IUPACmethyl 4-(piperidine-1-carbothioyl)benzoate
SMILESCOC(=O)c1ccc(C(=S)N2CCCCC2)cc1
InChIInChI=1S/C14H17NO2S/c1-17-14(16)12-7-5-11(6-8-12)13(18)15-9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3
InChIKeyJMBUBCBJLVOGIN-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.63
Rot. Bonds2

About methyl 4-(piperidine-1-carbothioyl)benzoate

methyl 4-(piperidine-1-carbothioyl)benzoate (PubChem CID 974544) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 4-(piperidine-1-carbothioyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(piperidine-1-carbothioyl)benzoate
PubChem CID974544
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Namemethyl 4-(piperidine-1-carbothioyl)benzoate
SMILESCOC(=O)c1ccc(C(=S)N2CCCCC2)cc1
InChIInChI=1S/C14H17NO2S/c1-17-14(16)12-7-5-11(6-8-12)13(18)15-9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3
InChIKeyJMBUBCBJLVOGIN-UHFFFAOYSA-N
XLogP2.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(piperidine-1-carbothioyl)benzoate?
The IUPAC name of methyl 4-(piperidine-1-carbothioyl)benzoate (CID 974544) is methyl 4-(piperidine-1-carbothioyl)benzoate.
What is the SMILES notation for methyl 4-(piperidine-1-carbothioyl)benzoate?
The canonical SMILES for methyl 4-(piperidine-1-carbothioyl)benzoate is COC(=O)c1ccc(C(=S)N2CCCCC2)cc1.
What is the InChIKey of methyl 4-(piperidine-1-carbothioyl)benzoate?
The InChIKey is JMBUBCBJLVOGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-17-14(16)12-7-5-11(6-8-12)13(18)15-9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3.
What are the key properties of methyl 4-(piperidine-1-carbothioyl)benzoate?
methyl 4-(piperidine-1-carbothioyl)benzoate has a molecular weight of 263.36 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(piperidine-1-carbothioyl)benzoate is sourced from PubChem (CID 974544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).