methyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate

C15H20N2O2S — CID 107108447

IUPACmethyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2c(C)cccc2C(N)=S)CC1C
InChIInChI=1S/C15H20N2O2S/c1-9-5-4-6-11(14(16)20)13(9)17-7-10(2)12(8-17)15(18)19-3/h4-6,10,12H,7-8H2,1-3H3,(H2,16,20)
InChIKeyCIVRNBKXKVCSKM-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.87
Rot. Bonds3

About methyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate

methyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate (PubChem CID 107108447) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is methyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate
PubChem CID107108447
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Namemethyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2c(C)cccc2C(N)=S)CC1C
InChIInChI=1S/C15H20N2O2S/c1-9-5-4-6-11(14(16)20)13(9)17-7-10(2)12(8-17)15(18)19-3/h4-6,10,12H,7-8H2,1-3H3,(H2,16,20)
InChIKeyCIVRNBKXKVCSKM-UHFFFAOYSA-N
XLogP1.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate (CID 107108447) is methyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(c2c(C)cccc2C(N)=S)CC1C.
What is the InChIKey of methyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is CIVRNBKXKVCSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-9-5-4-6-11(14(16)20)13(9)17-7-10(2)12(8-17)15(18)19-3/h4-6,10,12H,7-8H2,1-3H3,(H2,16,20).
What are the key properties of methyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate?
methyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 292.40 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 107108447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).