methyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate

C12H15N3O2S — CID 43473976

IUPACmethyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ccc(C(N)=S)cn1
InChIInChI=1S/C12H15N3O2S/c1-17-12(16)9-3-2-6-15(9)10-5-4-8(7-14-10)11(13)18/h4-5,7,9H,2-3,6H2,1H3,(H2,13,18)
InChIKeyLOIBIGDQFYDVCM-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.86
Rot. Bonds3

About methyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate

methyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate (PubChem CID 43473976) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is methyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate
PubChem CID43473976
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Namemethyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ccc(C(N)=S)cn1
InChIInChI=1S/C12H15N3O2S/c1-17-12(16)9-3-2-6-15(9)10-5-4-8(7-14-10)11(13)18/h4-5,7,9H,2-3,6H2,1H3,(H2,13,18)
InChIKeyLOIBIGDQFYDVCM-UHFFFAOYSA-N
XLogP0.86
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(4-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate
CID 43473975
methyl 1-(5-chloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62005497
methyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate
CID 115534797
methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-3-carboxylate
CID 115538439
methyl 1-(5,6-dichloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 146387890
methyl 1-pyrimidin-4-ylpiperidine-2-carboxylate
CID 115538188
1-(5-acetyl-2-pyridinyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 91650969
methyl 4-(2-methoxycarbonylpyrrolidin-1-yl)pyrimidine-2-carboxylate
CID 66284729
methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate
CID 63590867
methyl 1-(2-carbamothioyl-6-methylphenyl)pyrrolidine-2-carboxylate
CID 107107862
methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 99857386
6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129495333

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate (CID 43473976) is methyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1c1ccc(C(N)=S)cn1.
What is the InChIKey of methyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate?
The InChIKey is LOIBIGDQFYDVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-17-12(16)9-3-2-6-15(9)10-5-4-8(7-14-10)11(13)18/h4-5,7,9H,2-3,6H2,1H3,(H2,13,18).
What are the key properties of methyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate?
methyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate has a molecular weight of 265.34 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 43473976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).