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

C12H14N4OS — CID 169360746

IUPACmethyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cccc(N(C)C(C)=O)c1)NC#N
InChIInChI=1S/C12H14N4OS/c1-9(17)16(2)11-6-4-5-10(7-11)15-12(18-3)14-8-13/h4-7H,1-3H3,(H,14,15)
InChIKeyZZRSYTZLHKUTAO-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.09
Rot. Bonds2

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

methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate (PubChem CID 169360746) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate
PubChem CID169360746
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Namemethyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cccc(N(C)C(C)=O)c1)NC#N
InChIInChI=1S/C12H14N4OS/c1-9(17)16(2)11-6-4-5-10(7-11)15-12(18-3)14-8-13/h4-7H,1-3H3,(H,14,15)
InChIKeyZZRSYTZLHKUTAO-UHFFFAOYSA-N
XLogP2.09
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.09
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'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
3-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
CID 169361927
methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate
CID 169361401
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243
methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate
CID 169363775
methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate
CID 129132016
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169361287
methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate
CID 169364857
methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate
CID 169361180
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063

Frequently Asked Questions

What is the IUPAC name of methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate (CID 169360746) is methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1cccc(N(C)C(C)=O)c1)NC#N.
What is the InChIKey of methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate?
The InChIKey is ZZRSYTZLHKUTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-9(17)16(2)11-6-4-5-10(7-11)15-12(18-3)14-8-13/h4-7H,1-3H3,(H,14,15).
What are the key properties of methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate?
methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate has a molecular weight of 262.34 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169360746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).