[(1S)-1-phenylethyl] N-cyano-N'-phenylcarbamimidothioate

C16H15N3S — CID 6340266

IUPAC[(1S)-1-phenylethyl] N-cyano-N'-phenylcarbamimidothioate
SMILESC[C@H](S/C(=N/c1ccccc1)NC#N)c1ccccc1
InChIInChI=1S/C16H15N3S/c1-13(14-8-4-2-5-9-14)20-16(18-12-17)19-15-10-6-3-7-11-15/h2-11,13H,1H3,(H,18,19)/t13-/m0/s1
InChIKeyUSIHRUMRXONVRV-ZDUSSCGKSA-N
MW281.38 g/mol
LogP4.24
Rot. Bonds3

About [(1S)-1-phenylethyl] N-cyano-N'-phenylcarbamimidothioate

[(1S)-1-phenylethyl] N-cyano-N'-phenylcarbamimidothioate (PubChem CID 6340266) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] N-cyano-N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] N-cyano-N'-phenylcarbamimidothioate
PubChem CID6340266
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name[(1S)-1-phenylethyl] N-cyano-N'-phenylcarbamimidothioate
SMILESC[C@H](S/C(=N/c1ccccc1)NC#N)c1ccccc1
InChIInChI=1S/C16H15N3S/c1-13(14-8-4-2-5-9-14)20-16(18-12-17)19-15-10-6-3-7-11-15/h2-11,13H,1H3,(H,18,19)/t13-/m0/s1
InChIKeyUSIHRUMRXONVRV-ZDUSSCGKSA-N
XLogP4.24
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.24
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] N-cyano-N'-phenylcarbamimidothioate?
The IUPAC name of [(1S)-1-phenylethyl] N-cyano-N'-phenylcarbamimidothioate (CID 6340266) is [(1S)-1-phenylethyl] N-cyano-N'-phenylcarbamimidothioate.
What is the SMILES notation for [(1S)-1-phenylethyl] N-cyano-N'-phenylcarbamimidothioate?
The canonical SMILES for [(1S)-1-phenylethyl] N-cyano-N'-phenylcarbamimidothioate is C[C@H](S/C(=N/c1ccccc1)NC#N)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] N-cyano-N'-phenylcarbamimidothioate?
The InChIKey is USIHRUMRXONVRV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15N3S/c1-13(14-8-4-2-5-9-14)20-16(18-12-17)19-15-10-6-3-7-11-15/h2-11,13H,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] N-cyano-N'-phenylcarbamimidothioate?
[(1S)-1-phenylethyl] N-cyano-N'-phenylcarbamimidothioate has a molecular weight of 281.38 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] N-cyano-N'-phenylcarbamimidothioate is sourced from PubChem (CID 6340266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).