methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate

C14H16N2O3S — CID 17175572

IUPACmethyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)N2CCCC2)c1
InChIInChI=1S/C14H16N2O3S/c1-19-13(18)11-6-4-5-10(9-11)12(17)15-14(20)16-7-2-3-8-16/h4-6,9H,2-3,7-8H2,1H3,(H,15,17,20)
InChIKeyOMKRWVHAIXZJLP-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.58
Rot. Bonds2

About methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate

methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate (PubChem CID 17175572) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate
PubChem CID17175572
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namemethyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)N2CCCC2)c1
InChIInChI=1S/C14H16N2O3S/c1-19-13(18)11-6-4-5-10(9-11)12(17)15-14(20)16-7-2-3-8-16/h4-6,9H,2-3,7-8H2,1H3,(H,15,17,20)
InChIKeyOMKRWVHAIXZJLP-UHFFFAOYSA-N
XLogP1.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 833404
3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide
CID 4633502
3-methoxy-N-(morpholine-4-carbothioyl)benzamide
CID 5372118
3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 916631
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
CID 159558349
CID 159558349
CID 70265363
CID 70265363
4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide
CID 2901469
methyl 3-methoxycarbothioylbenzoate
CID 141161922
4-phenyl-N-(piperidine-1-carbothioyl)benzamide
CID 932770
methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 28637844

Frequently Asked Questions

What is the IUPAC name of methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate?
The IUPAC name of methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate (CID 17175572) is methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate is COC(=O)c1cccc(C(=O)NC(=S)N2CCCC2)c1.
What is the InChIKey of methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate?
The InChIKey is OMKRWVHAIXZJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-19-13(18)11-6-4-5-10(9-11)12(17)15-14(20)16-7-2-3-8-16/h4-6,9H,2-3,7-8H2,1H3,(H,15,17,20).
What are the key properties of methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate?
methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate has a molecular weight of 292.36 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate is sourced from PubChem (CID 17175572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).