methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate

C13H14N4OS — CID 169362300

IUPACmethyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1N1CCCC1=O)NC#N
InChIInChI=1S/C13H14N4OS/c1-19-13(15-9-14)16-10-5-2-3-6-11(10)17-8-4-7-12(17)18/h2-3,5-6H,4,7-8H2,1H3,(H,15,16)
InChIKeyXQNUVGPAWJGNAB-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.23
Rot. Bonds2

About methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate

methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate (PubChem CID 169362300) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate
PubChem CID169362300
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Namemethyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1N1CCCC1=O)NC#N
InChIInChI=1S/C13H14N4OS/c1-19-13(15-9-14)16-10-5-2-3-6-11(10)17-8-4-7-12(17)18/h2-3,5-6H,4,7-8H2,1H3,(H,15,16)
InChIKeyXQNUVGPAWJGNAB-UHFFFAOYSA-N
XLogP2.23
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate with MolForge

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Related Compounds

4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
CID 169361009
1-(2-hydroxyphenyl)pyrrolidin-2-one
CID 695303
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360189
2-chloro-N'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide
CID 169366965
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
CID 169363049
1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 69199779
methyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate
CID 169361370
methyl 5-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]furan-2-carboxylate
CID 169363363
methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate
CID 169363023
2-methyl-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 46616352
methyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate
CID 169362227
methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate
CID 169361999

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate (CID 169362300) is methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate is CS/C(=N\c1ccccc1N1CCCC1=O)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate?
The InChIKey is XQNUVGPAWJGNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-19-13(15-9-14)16-10-5-2-3-6-11(10)17-8-4-7-12(17)18/h2-3,5-6H,4,7-8H2,1H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate has a molecular weight of 274.35 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169362300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).