phenacyl N-diazenyl-N-phenylcarbamimidothioate

C15H14N4OS — CID 143423491

IUPACphenacyl N-diazenyl-N-phenylcarbamimidothioate
SMILES[H]/N=C(\SCC(=O)c1ccccc1)N(/N=N/[H])c1ccccc1
InChIInChI=1S/C15H14N4OS/c16-15(19(18-17)13-9-5-2-6-10-13)21-11-14(20)12-7-3-1-4-8-12/h1-10,16-17H,11H2/b16-15-,18-17+
InChIKeyIUCXJPHMWSAJHX-LZFZKRRQSA-N
MW298.37 g/mol
LogP3.99
Rot. Bonds5

About phenacyl N-diazenyl-N-phenylcarbamimidothioate

phenacyl N-diazenyl-N-phenylcarbamimidothioate (PubChem CID 143423491) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is phenacyl N-diazenyl-N-phenylcarbamimidothioate.

Molecular Properties

Compound Namephenacyl N-diazenyl-N-phenylcarbamimidothioate
PubChem CID143423491
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Namephenacyl N-diazenyl-N-phenylcarbamimidothioate
SMILES[H]/N=C(\SCC(=O)c1ccccc1)N(/N=N/[H])c1ccccc1
InChIInChI=1S/C15H14N4OS/c16-15(19(18-17)13-9-5-2-6-10-13)21-11-14(20)12-7-3-1-4-8-12/h1-10,16-17H,11H2/b16-15-,18-17+
InChIKeyIUCXJPHMWSAJHX-LZFZKRRQSA-N
XLogP3.99
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenacyl N-ethyl-N-methylcarbamimidothioate
CID 144986301
[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl] N-diazenyl-N-phenylcarbamimidothioate
CID 143338690
phenacyl N,N-diphenylcarbamodithioate
CID 86113717
(3-benzamido-5-oxo-1-phenyl-4H-pyrazol-4-yl) N-diazenyl-N-phenylcarbamimidothioate
CID 163804047
N-(benzenecarboximidoyl)-N-phenylbenzenecarboximidamide
CID 102200387
S-phenacyl 2,2-dimethylpropanethioate
CID 161413927
CID 134846948
CID 134846948
dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium
CID 15311920
3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide
CID 89376126
2-ethylsulfanyl-1-phenylethanone
CID 2776060
2-(N-hydroxyanilino)-1-phenylethanone
CID 12025652
phenyl 3-oxo-3-phenylpropanimidothioate
CID 58608674

Frequently Asked Questions

What is the IUPAC name of phenacyl N-diazenyl-N-phenylcarbamimidothioate?
The IUPAC name of phenacyl N-diazenyl-N-phenylcarbamimidothioate (CID 143423491) is phenacyl N-diazenyl-N-phenylcarbamimidothioate.
What is the SMILES notation for phenacyl N-diazenyl-N-phenylcarbamimidothioate?
The canonical SMILES for phenacyl N-diazenyl-N-phenylcarbamimidothioate is [H]/N=C(\SCC(=O)c1ccccc1)N(/N=N/[H])c1ccccc1.
What is the InChIKey of phenacyl N-diazenyl-N-phenylcarbamimidothioate?
The InChIKey is IUCXJPHMWSAJHX-LZFZKRRQSA-N. The full InChI is InChI=1S/C15H14N4OS/c16-15(19(18-17)13-9-5-2-6-10-13)21-11-14(20)12-7-3-1-4-8-12/h1-10,16-17H,11H2/b16-15-,18-17+.
What are the key properties of phenacyl N-diazenyl-N-phenylcarbamimidothioate?
phenacyl N-diazenyl-N-phenylcarbamimidothioate has a molecular weight of 298.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl N-diazenyl-N-phenylcarbamimidothioate is sourced from PubChem (CID 143423491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).