phenacyl N-cyano-N'-prop-2-enylcarbamimidothioate

C13H13N3OS — CID 3782933

IUPACphenacyl N-cyano-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(\NC#N)SCC(=O)c1ccccc1
InChIInChI=1S/C13H13N3OS/c1-2-8-15-13(16-10-14)18-9-12(17)11-6-4-3-5-7-11/h2-7H,1,8-9H2,(H,15,16)
InChIKeyBTFDVOOXSWNBKC-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.22
Rot. Bonds5

About phenacyl N-cyano-N'-prop-2-enylcarbamimidothioate

phenacyl N-cyano-N'-prop-2-enylcarbamimidothioate (PubChem CID 3782933) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is phenacyl N-cyano-N'-prop-2-enylcarbamimidothioate.

Molecular Properties

Compound Namephenacyl N-cyano-N'-prop-2-enylcarbamimidothioate
PubChem CID3782933
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Namephenacyl N-cyano-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(\NC#N)SCC(=O)c1ccccc1
InChIInChI=1S/C13H13N3OS/c1-2-8-15-13(16-10-14)18-9-12(17)11-6-4-3-5-7-11/h2-7H,1,8-9H2,(H,15,16)
InChIKeyBTFDVOOXSWNBKC-UHFFFAOYSA-N
XLogP2.22
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.22
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] N-(5-methyl-1H-pyrazol-3-yl)-N'-prop-2-enylcarbamimidothioate
CID 139219033
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate
CID 5088459
[2-(4-bromophenyl)-2-oxoethyl] N-benzyl-N-(2-phenylethyl)-N'-prop-2-enylcarbamimidothioate;hydrobromide
CID 21171146
[2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate
CID 13180596
CID 88763605
CID 88763605
2-ethylsulfanyl-1-phenylethanone
CID 2776060
S-phenacyl 2,2-dimethylpropanethioate
CID 161413927
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile
CID 82531764
2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide
CID 24834538
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
(E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide
CID 11510800

Frequently Asked Questions

What is the IUPAC name of phenacyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The IUPAC name of phenacyl N-cyano-N'-prop-2-enylcarbamimidothioate (CID 3782933) is phenacyl N-cyano-N'-prop-2-enylcarbamimidothioate.
What is the SMILES notation for phenacyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The canonical SMILES for phenacyl N-cyano-N'-prop-2-enylcarbamimidothioate is C=CC/N=C(\NC#N)SCC(=O)c1ccccc1.
What is the InChIKey of phenacyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The InChIKey is BTFDVOOXSWNBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-2-8-15-13(16-10-14)18-9-12(17)11-6-4-3-5-7-11/h2-7H,1,8-9H2,(H,15,16).
What are the key properties of phenacyl N-cyano-N'-prop-2-enylcarbamimidothioate?
phenacyl N-cyano-N'-prop-2-enylcarbamimidothioate has a molecular weight of 259.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl N-cyano-N'-prop-2-enylcarbamimidothioate is sourced from PubChem (CID 3782933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).