ethyl 4-(pyrrolidine-1-carbothioyl)benzoate

C14H17NO2S — CID 2801573

IUPACethyl 4-(pyrrolidine-1-carbothioyl)benzoate
SMILESCCOC(=O)c1ccc(C(=S)N2CCCC2)cc1
InChIInChI=1S/C14H17NO2S/c1-2-17-14(16)12-7-5-11(6-8-12)13(18)15-9-3-4-10-15/h5-8H,2-4,9-10H2,1H3
InChIKeySPRCHGQNEBTYGT-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.63
Rot. Bonds3

About ethyl 4-(pyrrolidine-1-carbothioyl)benzoate

ethyl 4-(pyrrolidine-1-carbothioyl)benzoate (PubChem CID 2801573) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is ethyl 4-(pyrrolidine-1-carbothioyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(pyrrolidine-1-carbothioyl)benzoate
PubChem CID2801573
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Nameethyl 4-(pyrrolidine-1-carbothioyl)benzoate
SMILESCCOC(=O)c1ccc(C(=S)N2CCCC2)cc1
InChIInChI=1S/C14H17NO2S/c1-2-17-14(16)12-7-5-11(6-8-12)13(18)15-9-3-4-10-15/h5-8H,2-4,9-10H2,1H3
InChIKeySPRCHGQNEBTYGT-UHFFFAOYSA-N
XLogP2.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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 ethyl 4-(pyrrolidine-1-carbothioyl)benzoate?
The IUPAC name of ethyl 4-(pyrrolidine-1-carbothioyl)benzoate (CID 2801573) is ethyl 4-(pyrrolidine-1-carbothioyl)benzoate.
What is the SMILES notation for ethyl 4-(pyrrolidine-1-carbothioyl)benzoate?
The canonical SMILES for ethyl 4-(pyrrolidine-1-carbothioyl)benzoate is CCOC(=O)c1ccc(C(=S)N2CCCC2)cc1.
What is the InChIKey of ethyl 4-(pyrrolidine-1-carbothioyl)benzoate?
The InChIKey is SPRCHGQNEBTYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-2-17-14(16)12-7-5-11(6-8-12)13(18)15-9-3-4-10-15/h5-8H,2-4,9-10H2,1H3.
What are the key properties of ethyl 4-(pyrrolidine-1-carbothioyl)benzoate?
ethyl 4-(pyrrolidine-1-carbothioyl)benzoate has a molecular weight of 263.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pyrrolidine-1-carbothioyl)benzoate is sourced from PubChem (CID 2801573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).