[2-(benzylamino)-2-oxoethyl] N-cyano-N'-prop-2-enylcarbamimidothioate

C14H16N4OS — CID 660647

IUPAC[2-(benzylamino)-2-oxoethyl] N-cyano-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(\NC#N)SCC(=O)NCc1ccccc1
InChIInChI=1S/C14H16N4OS/c1-2-8-16-14(18-11-15)20-10-13(19)17-9-12-6-4-3-5-7-12/h2-7H,1,8-10H2,(H,16,18)(H,17,19)
InChIKeyOQQVHISJDABPNV-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.65
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] N-cyano-N'-prop-2-enylcarbamimidothioate

[2-(benzylamino)-2-oxoethyl] N-cyano-N'-prop-2-enylcarbamimidothioate (PubChem CID 660647) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] N-cyano-N'-prop-2-enylcarbamimidothioate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] N-cyano-N'-prop-2-enylcarbamimidothioate
PubChem CID660647
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name[2-(benzylamino)-2-oxoethyl] N-cyano-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(\NC#N)SCC(=O)NCc1ccccc1
InChIInChI=1S/C14H16N4OS/c1-2-8-16-14(18-11-15)20-10-13(19)17-9-12-6-4-3-5-7-12/h2-7H,1,8-10H2,(H,16,18)(H,17,19)
InChIKeyOQQVHISJDABPNV-UHFFFAOYSA-N
XLogP1.65
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] N-cyano-N'-prop-2-enylcarbamimidothioate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] N-cyano-N'-prop-2-enylcarbamimidothioate (CID 660647) is [2-(benzylamino)-2-oxoethyl] N-cyano-N'-prop-2-enylcarbamimidothioate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] N-cyano-N'-prop-2-enylcarbamimidothioate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] N-cyano-N'-prop-2-enylcarbamimidothioate is C=CC/N=C(\NC#N)SCC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] N-cyano-N'-prop-2-enylcarbamimidothioate?
The InChIKey is OQQVHISJDABPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-2-8-16-14(18-11-15)20-10-13(19)17-9-12-6-4-3-5-7-12/h2-7H,1,8-10H2,(H,16,18)(H,17,19).
What are the key properties of [2-(benzylamino)-2-oxoethyl] N-cyano-N'-prop-2-enylcarbamimidothioate?
[2-(benzylamino)-2-oxoethyl] N-cyano-N'-prop-2-enylcarbamimidothioate has a molecular weight of 288.38 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] N-cyano-N'-prop-2-enylcarbamimidothioate is sourced from PubChem (CID 660647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).