(4-fluorophenyl) 2-methyl-N-phenylprop-2-enimidothioate

C16H14FNS — CID 143805774

IUPAC(4-fluorophenyl) 2-methyl-N-phenylprop-2-enimidothioate
SMILESC=C(C)/C(=N\c1ccccc1)Sc1ccc(F)cc1
InChIInChI=1S/C16H14FNS/c1-12(2)16(18-14-6-4-3-5-7-14)19-15-10-8-13(17)9-11-15/h3-11H,1H2,2H3/b18-16+
InChIKeyZHXFHNAJKFVNEB-FBMGVBCBSA-N
MW271.36 g/mol
LogP5.22
Rot. Bonds3

About (4-fluorophenyl) 2-methyl-N-phenylprop-2-enimidothioate

(4-fluorophenyl) 2-methyl-N-phenylprop-2-enimidothioate (PubChem CID 143805774) has the molecular formula C16H14FNS and a molecular weight of 271.36 g/mol. Its IUPAC name is (4-fluorophenyl) 2-methyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Name(4-fluorophenyl) 2-methyl-N-phenylprop-2-enimidothioate
PubChem CID143805774
Molecular FormulaC16H14FNS
Molecular Weight271.36 g/mol
Exact Mass271.08
IUPAC Name(4-fluorophenyl) 2-methyl-N-phenylprop-2-enimidothioate
SMILESC=C(C)/C(=N\c1ccccc1)Sc1ccc(F)cc1
InChIInChI=1S/C16H14FNS/c1-12(2)16(18-14-6-4-3-5-7-14)19-15-10-8-13(17)9-11-15/h3-11H,1H2,2H3/b18-16+
InChIKeyZHXFHNAJKFVNEB-FBMGVBCBSA-N
XLogP5.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.36
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (4-fluorophenyl) 2-methyl-N-phenylprop-2-enimidothioate?
The IUPAC name of (4-fluorophenyl) 2-methyl-N-phenylprop-2-enimidothioate (CID 143805774) is (4-fluorophenyl) 2-methyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for (4-fluorophenyl) 2-methyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for (4-fluorophenyl) 2-methyl-N-phenylprop-2-enimidothioate is C=C(C)/C(=N\c1ccccc1)Sc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) 2-methyl-N-phenylprop-2-enimidothioate?
The InChIKey is ZHXFHNAJKFVNEB-FBMGVBCBSA-N. The full InChI is InChI=1S/C16H14FNS/c1-12(2)16(18-14-6-4-3-5-7-14)19-15-10-8-13(17)9-11-15/h3-11H,1H2,2H3/b18-16+.
What are the key properties of (4-fluorophenyl) 2-methyl-N-phenylprop-2-enimidothioate?
(4-fluorophenyl) 2-methyl-N-phenylprop-2-enimidothioate has a molecular weight of 271.36 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2-methyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 143805774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).