methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate

C17H16N4O2S — CID 169364117

IUPACmethyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(NC(=O)COc2ccccc2)cc1)NC#N
InChIInChI=1S/C17H16N4O2S/c1-24-17(19-12-18)21-14-9-7-13(8-10-14)20-16(22)11-23-15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,19,21)(H,20,22)
InChIKeyYFQOYSZENDXCEB-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.13
Rot. Bonds5

About methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate

methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate (PubChem CID 169364117) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate
PubChem CID169364117
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Namemethyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(NC(=O)COc2ccccc2)cc1)NC#N
InChIInChI=1S/C17H16N4O2S/c1-24-17(19-12-18)21-14-9-7-13(8-10-14)20-16(22)11-23-15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,19,21)(H,20,22)
InChIKeyYFQOYSZENDXCEB-UHFFFAOYSA-N
XLogP3.13
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate with MolForge

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Related Compounds

methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate
CID 169361139
N-(4-acetamidophenyl)-2-phenoxyacetamide
CID 675023
2-(4-acetamidophenoxy)-N-(4-phenoxyphenyl)acetamide
CID 2471722
2-(4-methoxyphenoxy)-N-(4-phenoxyphenyl)acetamide
CID 833180
3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
CID 169360871
N-[4-(bromomethyl)phenyl]-2-phenoxyacetamide
CID 114310874
N-[4-(carbamothioylamino)phenyl]-2-phenoxyacetamide
CID 169359471
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid
CID 169361717
2-phenoxy-N-[4-[3-[4-[(2-phenoxyacetyl)amino]phenoxy]phenoxy]phenyl]acetamide
CID 4227761
N-[4-[4-(dimethylamino)anilino]phenyl]-2-phenoxyacetamide
CID 112988677
2-(4-ethylphenoxy)-N-[4-(2-phenoxyethoxy)phenyl]acetamide
CID 4958186
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 32940179

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate (CID 169364117) is methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate is CS/C(=N\c1ccc(NC(=O)COc2ccccc2)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate?
The InChIKey is YFQOYSZENDXCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-24-17(19-12-18)21-14-9-7-13(8-10-14)20-16(22)11-23-15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,19,21)(H,20,22).
What are the key properties of methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate has a molecular weight of 340.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate is sourced from PubChem (CID 169364117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).