cyclohexylmethyl N-(3-fluorophenyl)prop-2-ynimidothioate

C16H18FNS — CID 58579779

IUPACcyclohexylmethyl N-(3-fluorophenyl)prop-2-ynimidothioate
SMILESC#C/C(=N\c1cccc(F)c1)SCC1CCCCC1
InChIInChI=1S/C16H18FNS/c1-2-16(18-15-10-6-9-14(17)11-15)19-12-13-7-4-3-5-8-13/h1,6,9-11,13H,3-5,7-8,12H2/b18-16+
InChIKeyIAXWCEBWKNUVLC-FBMGVBCBSA-N
MW275.39 g/mol
LogP4.80
Rot. Bonds3

About cyclohexylmethyl N-(3-fluorophenyl)prop-2-ynimidothioate

cyclohexylmethyl N-(3-fluorophenyl)prop-2-ynimidothioate (PubChem CID 58579779) has the molecular formula C16H18FNS and a molecular weight of 275.39 g/mol. Its IUPAC name is cyclohexylmethyl N-(3-fluorophenyl)prop-2-ynimidothioate.

Molecular Properties

Compound Namecyclohexylmethyl N-(3-fluorophenyl)prop-2-ynimidothioate
PubChem CID58579779
Molecular FormulaC16H18FNS
Molecular Weight275.39 g/mol
Exact Mass275.11
IUPAC Namecyclohexylmethyl N-(3-fluorophenyl)prop-2-ynimidothioate
SMILESC#C/C(=N\c1cccc(F)c1)SCC1CCCCC1
InChIInChI=1S/C16H18FNS/c1-2-16(18-15-10-6-9-14(17)11-15)19-12-13-7-4-3-5-8-13/h1,6,9-11,13H,3-5,7-8,12H2/b18-16+
InChIKeyIAXWCEBWKNUVLC-FBMGVBCBSA-N
XLogP4.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.80
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-(3-fluorophenyl)prop-2-ynimidothioate?
The IUPAC name of cyclohexylmethyl N-(3-fluorophenyl)prop-2-ynimidothioate (CID 58579779) is cyclohexylmethyl N-(3-fluorophenyl)prop-2-ynimidothioate.
What is the SMILES notation for cyclohexylmethyl N-(3-fluorophenyl)prop-2-ynimidothioate?
The canonical SMILES for cyclohexylmethyl N-(3-fluorophenyl)prop-2-ynimidothioate is C#C/C(=N\c1cccc(F)c1)SCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl N-(3-fluorophenyl)prop-2-ynimidothioate?
The InChIKey is IAXWCEBWKNUVLC-FBMGVBCBSA-N. The full InChI is InChI=1S/C16H18FNS/c1-2-16(18-15-10-6-9-14(17)11-15)19-12-13-7-4-3-5-8-13/h1,6,9-11,13H,3-5,7-8,12H2/b18-16+.
What are the key properties of cyclohexylmethyl N-(3-fluorophenyl)prop-2-ynimidothioate?
cyclohexylmethyl N-(3-fluorophenyl)prop-2-ynimidothioate has a molecular weight of 275.39 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-(3-fluorophenyl)prop-2-ynimidothioate is sourced from PubChem (CID 58579779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).