methyl 2-cyano-3-oxo-N,3-diphenylpropanimidothioate

C17H14N2OS — CID 123239608

IUPACmethyl 2-cyano-3-oxo-N,3-diphenylpropanimidothioate
SMILESCS/C(=N\c1ccccc1)C(C#N)C(=O)c1ccccc1
InChIInChI=1S/C17H14N2OS/c1-21-17(19-14-10-6-3-7-11-14)15(12-18)16(20)13-8-4-2-5-9-13/h2-11,15H,1H3/b19-17-
InChIKeyFDUJKKVAVCSJRK-ZPHPHTNESA-N
MW294.38 g/mol
LogP4.10
Rot. Bonds4

About methyl 2-cyano-3-oxo-N,3-diphenylpropanimidothioate

methyl 2-cyano-3-oxo-N,3-diphenylpropanimidothioate (PubChem CID 123239608) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl 2-cyano-3-oxo-N,3-diphenylpropanimidothioate.

Molecular Properties

Compound Namemethyl 2-cyano-3-oxo-N,3-diphenylpropanimidothioate
PubChem CID123239608
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Namemethyl 2-cyano-3-oxo-N,3-diphenylpropanimidothioate
SMILESCS/C(=N\c1ccccc1)C(C#N)C(=O)c1ccccc1
InChIInChI=1S/C17H14N2OS/c1-21-17(19-14-10-6-3-7-11-14)15(12-18)16(20)13-8-4-2-5-9-13/h2-11,15H,1H3/b19-17-
InChIKeyFDUJKKVAVCSJRK-ZPHPHTNESA-N
XLogP4.10
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate
CID 170857935
methyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate
CID 91309925
methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
CID 98050501
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethane;2-methyl-3-oxo-3-phenylpropanenitrile
CID 90994188
2-benzoyl-3-oxo-4-phenoxypentanenitrile
CID 23626067
ethane;methyl N-phenylbenzenecarboximidothioate
CID 90772274
4-benzoyl-5-oxo-5-phenylpentanenitrile
CID 25205019
(2R)-2-methylsulfanyl-2-methylsulfinyl-1-phenylethanone
CID 100950830
(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143
(2R)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-phenylpropanamide
CID 98449804
(2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide
CID 96570961

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-oxo-N,3-diphenylpropanimidothioate?
The IUPAC name of methyl 2-cyano-3-oxo-N,3-diphenylpropanimidothioate (CID 123239608) is methyl 2-cyano-3-oxo-N,3-diphenylpropanimidothioate.
What is the SMILES notation for methyl 2-cyano-3-oxo-N,3-diphenylpropanimidothioate?
The canonical SMILES for methyl 2-cyano-3-oxo-N,3-diphenylpropanimidothioate is CS/C(=N\c1ccccc1)C(C#N)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-cyano-3-oxo-N,3-diphenylpropanimidothioate?
The InChIKey is FDUJKKVAVCSJRK-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H14N2OS/c1-21-17(19-14-10-6-3-7-11-14)15(12-18)16(20)13-8-4-2-5-9-13/h2-11,15H,1H3/b19-17-.
What are the key properties of methyl 2-cyano-3-oxo-N,3-diphenylpropanimidothioate?
methyl 2-cyano-3-oxo-N,3-diphenylpropanimidothioate has a molecular weight of 294.38 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-oxo-N,3-diphenylpropanimidothioate is sourced from PubChem (CID 123239608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).