methyl 4-(pyrrolidine-1-carbothioylamino)benzoate

C13H16N2O2S — CID 859068

IUPACmethyl 4-(pyrrolidine-1-carbothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)N2CCCC2)cc1
InChIInChI=1S/C13H16N2O2S/c1-17-12(16)10-4-6-11(7-5-10)14-13(18)15-8-2-3-9-15/h4-7H,2-3,8-9H2,1H3,(H,14,18)
InChIKeyDHLQHPXNYVBDDJ-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.27
Rot. Bonds2

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

methyl 4-(pyrrolidine-1-carbothioylamino)benzoate (PubChem CID 859068) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is methyl 4-(pyrrolidine-1-carbothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(pyrrolidine-1-carbothioylamino)benzoate
PubChem CID859068
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Namemethyl 4-(pyrrolidine-1-carbothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)N2CCCC2)cc1
InChIInChI=1S/C13H16N2O2S/c1-17-12(16)10-4-6-11(7-5-10)14-13(18)15-8-2-3-9-15/h4-7H,2-3,8-9H2,1H3,(H,14,18)
InChIKeyDHLQHPXNYVBDDJ-UHFFFAOYSA-N
XLogP2.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.27
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 methyl 4-(pyrrolidine-1-carbothioylamino)benzoate?
The IUPAC name of methyl 4-(pyrrolidine-1-carbothioylamino)benzoate (CID 859068) is methyl 4-(pyrrolidine-1-carbothioylamino)benzoate.
What is the SMILES notation for methyl 4-(pyrrolidine-1-carbothioylamino)benzoate?
The canonical SMILES for methyl 4-(pyrrolidine-1-carbothioylamino)benzoate is COC(=O)c1ccc(NC(=S)N2CCCC2)cc1.
What is the InChIKey of methyl 4-(pyrrolidine-1-carbothioylamino)benzoate?
The InChIKey is DHLQHPXNYVBDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-17-12(16)10-4-6-11(7-5-10)14-13(18)15-8-2-3-9-15/h4-7H,2-3,8-9H2,1H3,(H,14,18).
What are the key properties of methyl 4-(pyrrolidine-1-carbothioylamino)benzoate?
methyl 4-(pyrrolidine-1-carbothioylamino)benzoate has a molecular weight of 264.35 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pyrrolidine-1-carbothioylamino)benzoate is sourced from PubChem (CID 859068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).