cyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate

C27H27F2NS3 — CID 87469496

IUPACcyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate
SMILESFc1ccc(SC(C/C(=N/c2ccccc2)SCC2CCCC2)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C27H27F2NS3/c28-21-10-14-24(15-11-21)32-27(33-25-16-12-22(29)13-17-25)18-26(30-23-8-2-1-3-9-23)31-19-20-6-4-5-7-20/h1-3,8-17,20,27H,4-7,18-19H2/b30-26-
InChIKeyBQFUZHRYLFGTJX-BXVZCJGGSA-N
MW499.72 g/mol
LogP9.22
Rot. Bonds9

About cyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate

cyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate (PubChem CID 87469496) has the molecular formula C27H27F2NS3 and a molecular weight of 499.72 g/mol. Its IUPAC name is cyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate.

Molecular Properties

Compound Namecyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate
PubChem CID87469496
Molecular FormulaC27H27F2NS3
Molecular Weight499.72 g/mol
Exact Mass499.13
IUPAC Namecyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate
SMILESFc1ccc(SC(C/C(=N/c2ccccc2)SCC2CCCC2)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C27H27F2NS3/c28-21-10-14-24(15-11-21)32-27(33-25-16-12-22(29)13-17-25)18-26(30-23-8-2-1-3-9-23)31-19-20-6-4-5-7-20/h1-3,8-17,20,27H,4-7,18-19H2/b30-26-
InChIKeyBQFUZHRYLFGTJX-BXVZCJGGSA-N
XLogP9.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 cyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate?
The IUPAC name of cyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate (CID 87469496) is cyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate.
What is the SMILES notation for cyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate?
The canonical SMILES for cyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate is Fc1ccc(SC(C/C(=N/c2ccccc2)SCC2CCCC2)Sc2ccc(F)cc2)cc1.
What is the InChIKey of cyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate?
The InChIKey is BQFUZHRYLFGTJX-BXVZCJGGSA-N. The full InChI is InChI=1S/C27H27F2NS3/c28-21-10-14-24(15-11-21)32-27(33-25-16-12-22(29)13-17-25)18-26(30-23-8-2-1-3-9-23)31-19-20-6-4-5-7-20/h1-3,8-17,20,27H,4-7,18-19H2/b30-26-.
What are the key properties of cyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate?
cyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate has a molecular weight of 499.72 g/mol, XLogP of 9.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate is sourced from PubChem (CID 87469496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).