methyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate

C16H14N2O2S — CID 136680231

IUPACmethyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate
SMILESCS/C(=N\c1ccccc1)NC(=O)C(=O)c1ccccc1
InChIInChI=1S/C16H14N2O2S/c1-21-16(17-13-10-6-3-7-11-13)18-15(20)14(19)12-8-4-2-5-9-12/h2-11H,1H3,(H,17,18,20)
InChIKeyZKXBAERUOZRCSZ-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.04
Rot. Bonds3

About methyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate

methyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate (PubChem CID 136680231) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is methyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate
PubChem CID136680231
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Namemethyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate
SMILESCS/C(=N\c1ccccc1)NC(=O)C(=O)c1ccccc1
InChIInChI=1S/C16H14N2O2S/c1-21-16(17-13-10-6-3-7-11-13)18-15(20)14(19)12-8-4-2-5-9-12/h2-11H,1H3,(H,17,18,20)
InChIKeyZKXBAERUOZRCSZ-UHFFFAOYSA-N
XLogP3.04
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate
CID 135408938
methyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate
CID 4564730
ethane;methyl N-phenylbenzenecarboximidothioate
CID 90772274
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
N'-(2-oxo-2-phenylacetyl)benzohydrazide
CID 12792453
methyl N-[2-[(4-methoxyphenyl)methylsulfanyl]propanoyl]-N'-phenylcarbamimidothioate
CID 135550824
1-(C,N-diphenylcarbonimidoyl)-3-phenylurea
CID 135454305
methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
CID 169362561
methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate
CID 5369730
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione bromide
CID 86754555

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate?
The IUPAC name of methyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate (CID 136680231) is methyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate.
What is the SMILES notation for methyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate?
The canonical SMILES for methyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate is CS/C(=N\c1ccccc1)NC(=O)C(=O)c1ccccc1.
What is the InChIKey of methyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate?
The InChIKey is ZKXBAERUOZRCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-21-16(17-13-10-6-3-7-11-13)18-15(20)14(19)12-8-4-2-5-9-12/h2-11H,1H3,(H,17,18,20).
What are the key properties of methyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate?
methyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate has a molecular weight of 298.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate is sourced from PubChem (CID 136680231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).