methyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate

C13H14N2O3S — CID 134112418

IUPACmethyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C13H14N2O3S/c1-18-13(17)9-6-11(16)15(7-9)10-4-2-8(3-5-10)12(14)19/h2-5,9H,6-7H2,1H3,(H2,14,19)
InChIKeyWIWIWKAABKAFSN-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.85
Rot. Bonds3

About methyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 134112418) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID134112418
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C13H14N2O3S/c1-18-13(17)9-6-11(16)15(7-9)10-4-2-8(3-5-10)12(14)19/h2-5,9H,6-7H2,1H3,(H2,14,19)
InChIKeyWIWIWKAABKAFSN-UHFFFAOYSA-N
XLogP0.85
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.85
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

methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693266
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl 5-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-3-carboxylate
CID 168694718
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
methyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693290
methyl 5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 10084873
methyl 1-(6-amino-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694752
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
methyl 1-[4-[acetyl(methyl)amino]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693024
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
methyl 5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
CID 10446211

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 134112418) is methyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ccc(C(N)=S)cc2)C1.
What is the InChIKey of methyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WIWIWKAABKAFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-18-13(17)9-6-11(16)15(7-9)10-4-2-8(3-5-10)12(14)19/h2-5,9H,6-7H2,1H3,(H2,14,19).
What are the key properties of methyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 134112418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).