2-phenylethyl N-cyano-N'-prop-2-enylcarbamimidothioate

C13H15N3S — CID 660478

IUPAC2-phenylethyl N-cyano-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(\NC#N)SCCc1ccccc1
InChIInChI=1S/C13H15N3S/c1-2-9-15-13(16-11-14)17-10-8-12-6-4-3-5-7-12/h2-7H,1,8-10H2,(H,15,16)
InChIKeyJJQQLNGWJPOSAB-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.57
Rot. Bonds5

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

2-phenylethyl N-cyano-N'-prop-2-enylcarbamimidothioate (PubChem CID 660478) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-phenylethyl N-cyano-N'-prop-2-enylcarbamimidothioate.

Molecular Properties

Compound Name2-phenylethyl N-cyano-N'-prop-2-enylcarbamimidothioate
PubChem CID660478
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name2-phenylethyl N-cyano-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(\NC#N)SCCc1ccccc1
InChIInChI=1S/C13H15N3S/c1-2-9-15-13(16-11-14)17-10-8-12-6-4-3-5-7-12/h2-7H,1,8-10H2,(H,15,16)
InChIKeyJJQQLNGWJPOSAB-UHFFFAOYSA-N
XLogP2.57
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenylethyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The IUPAC name of 2-phenylethyl N-cyano-N'-prop-2-enylcarbamimidothioate (CID 660478) is 2-phenylethyl N-cyano-N'-prop-2-enylcarbamimidothioate.
What is the SMILES notation for 2-phenylethyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The canonical SMILES for 2-phenylethyl N-cyano-N'-prop-2-enylcarbamimidothioate is C=CC/N=C(\NC#N)SCCc1ccccc1.
What is the InChIKey of 2-phenylethyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The InChIKey is JJQQLNGWJPOSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-2-9-15-13(16-11-14)17-10-8-12-6-4-3-5-7-12/h2-7H,1,8-10H2,(H,15,16).
What are the key properties of 2-phenylethyl N-cyano-N'-prop-2-enylcarbamimidothioate?
2-phenylethyl N-cyano-N'-prop-2-enylcarbamimidothioate has a molecular weight of 245.35 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl N-cyano-N'-prop-2-enylcarbamimidothioate is sourced from PubChem (CID 660478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).