methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate

C11H12N4OS — CID 169361401

IUPACmethyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cccc(CC(N)=O)c1)NC#N
InChIInChI=1S/C11H12N4OS/c1-17-11(14-7-12)15-9-4-2-3-8(5-9)6-10(13)16/h2-5H,6H2,1H3,(H2,13,16)(H,14,15)
InChIKeyGTCWMPUHAOLRHO-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.14
Rot. Bonds3

About methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate

methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169361401) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate
PubChem CID169361401
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Namemethyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cccc(CC(N)=O)c1)NC#N
InChIInChI=1S/C11H12N4OS/c1-17-11(14-7-12)15-9-4-2-3-8(5-9)6-10(13)16/h2-5H,6H2,1H3,(H2,13,16)(H,14,15)
InChIKeyGTCWMPUHAOLRHO-UHFFFAOYSA-N
XLogP1.14
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate (CID 169361401) is methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1cccc(CC(N)=O)c1)NC#N.
What is the InChIKey of methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is GTCWMPUHAOLRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-17-11(14-7-12)15-9-4-2-3-8(5-9)6-10(13)16/h2-5H,6H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 248.31 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169361401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).