cyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate

C25H23F2NOS3 — CID 173087225

IUPACcyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
SMILESFc1ccc(SC(CC(=NSc2ccccc2)OCC2CC2)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C25H23F2NOS3/c26-19-8-12-21(13-9-19)30-25(31-22-14-10-20(27)11-15-22)16-24(29-17-18-6-7-18)28-32-23-4-2-1-3-5-23/h1-5,8-15,18,25H,6-7,16-17H2
InChIKeyOOIJYKHHLRWEBP-UHFFFAOYSA-N
MW487.66 g/mol
LogP8.10
Rot. Bonds10

About cyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate

cyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate (PubChem CID 173087225) has the molecular formula C25H23F2NOS3 and a molecular weight of 487.66 g/mol. Its IUPAC name is cyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate.

Molecular Properties

Compound Namecyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
PubChem CID173087225
Molecular FormulaC25H23F2NOS3
Molecular Weight487.66 g/mol
Exact Mass487.09
IUPAC Namecyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
SMILESFc1ccc(SC(CC(=NSc2ccccc2)OCC2CC2)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C25H23F2NOS3/c26-19-8-12-21(13-9-19)30-25(31-22-14-10-20(27)11-15-22)16-24(29-17-18-6-7-18)28-32-23-4-2-1-3-5-23/h1-5,8-15,18,25H,6-7,16-17H2
InChIKeyOOIJYKHHLRWEBP-UHFFFAOYSA-N
XLogP8.10
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The IUPAC name of cyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate (CID 173087225) is cyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate.
What is the SMILES notation for cyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The canonical SMILES for cyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate is Fc1ccc(SC(CC(=NSc2ccccc2)OCC2CC2)Sc2ccc(F)cc2)cc1.
What is the InChIKey of cyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The InChIKey is OOIJYKHHLRWEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NOS3/c26-19-8-12-21(13-9-19)30-25(31-22-14-10-20(27)11-15-22)16-24(29-17-18-6-7-18)28-32-23-4-2-1-3-5-23/h1-5,8-15,18,25H,6-7,16-17H2.
What are the key properties of cyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
cyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate has a molecular weight of 487.66 g/mol, XLogP of 8.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate is sourced from PubChem (CID 173087225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).