2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate

C17H19FN2OS — CID 8775688

IUPAC2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESC[C@H](/N=C(\N)SCCOc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C17H19FN2OS/c1-13(14-5-3-2-4-6-14)20-17(19)22-12-11-21-16-9-7-15(18)8-10-16/h2-10,13H,11-12H2,1H3,(H2,19,20)/t13-/m0/s1
InChIKeyBNJSZDCERGPHAA-ZDUSSCGKSA-N
MW318.42 g/mol
LogP4.01
Rot. Bonds6

About 2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate

2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate (PubChem CID 8775688) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate.

Molecular Properties

Compound Name2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate
PubChem CID8775688
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESC[C@H](/N=C(\N)SCCOc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C17H19FN2OS/c1-13(14-5-3-2-4-6-14)20-17(19)22-12-11-21-16-9-7-15(18)8-10-16/h2-10,13H,11-12H2,1H3,(H2,19,20)/t13-/m0/s1
InChIKeyBNJSZDCERGPHAA-ZDUSSCGKSA-N
XLogP4.01
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The IUPAC name of 2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate (CID 8775688) is 2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate.
What is the SMILES notation for 2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The canonical SMILES for 2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate is C[C@H](/N=C(\N)SCCOc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The InChIKey is BNJSZDCERGPHAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19FN2OS/c1-13(14-5-3-2-4-6-14)20-17(19)22-12-11-21-16-9-7-15(18)8-10-16/h2-10,13H,11-12H2,1H3,(H2,19,20)/t13-/m0/s1.
What are the key properties of 2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate has a molecular weight of 318.42 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate is sourced from PubChem (CID 8775688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).