ethyl 4-(pyrrolidine-1-carbothioylamino)benzoate

C14H18N2O2S — CID 972120

IUPACethyl 4-(pyrrolidine-1-carbothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCCC2)cc1
InChIInChI=1S/C14H18N2O2S/c1-2-18-13(17)11-5-7-12(8-6-11)15-14(19)16-9-3-4-10-16/h5-8H,2-4,9-10H2,1H3,(H,15,19)
InChIKeyAWEQLAWSFSYOQN-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.66
Rot. Bonds3

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

ethyl 4-(pyrrolidine-1-carbothioylamino)benzoate (PubChem CID 972120) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is ethyl 4-(pyrrolidine-1-carbothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(pyrrolidine-1-carbothioylamino)benzoate
PubChem CID972120
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Nameethyl 4-(pyrrolidine-1-carbothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCCC2)cc1
InChIInChI=1S/C14H18N2O2S/c1-2-18-13(17)11-5-7-12(8-6-11)15-14(19)16-9-3-4-10-16/h5-8H,2-4,9-10H2,1H3,(H,15,19)
InChIKeyAWEQLAWSFSYOQN-UHFFFAOYSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
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-carbothioylamino)benzoate?
The IUPAC name of ethyl 4-(pyrrolidine-1-carbothioylamino)benzoate (CID 972120) is ethyl 4-(pyrrolidine-1-carbothioylamino)benzoate.
What is the SMILES notation for ethyl 4-(pyrrolidine-1-carbothioylamino)benzoate?
The canonical SMILES for ethyl 4-(pyrrolidine-1-carbothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)N2CCCC2)cc1.
What is the InChIKey of ethyl 4-(pyrrolidine-1-carbothioylamino)benzoate?
The InChIKey is AWEQLAWSFSYOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-2-18-13(17)11-5-7-12(8-6-11)15-14(19)16-9-3-4-10-16/h5-8H,2-4,9-10H2,1H3,(H,15,19).
What are the key properties of ethyl 4-(pyrrolidine-1-carbothioylamino)benzoate?
ethyl 4-(pyrrolidine-1-carbothioylamino)benzoate has a molecular weight of 278.38 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pyrrolidine-1-carbothioylamino)benzoate is sourced from PubChem (CID 972120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).