phenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate

C30H25F2NOS2 — CID 87470349

IUPACphenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate
SMILESFc1ccc(SC(C/C(=N/c2ccc3c(c2)CCC3)Oc2ccccc2)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C30H25F2NOS2/c31-23-10-15-27(16-11-23)35-30(36-28-17-12-24(32)13-18-28)20-29(34-26-7-2-1-3-8-26)33-25-14-9-21-5-4-6-22(21)19-25/h1-3,7-19,30H,4-6,20H2/b33-29-
InChIKeyWAWOZHYKKHFKHZ-IYOYZZHUSA-N
MW517.67 g/mol
LogP8.86
Rot. Bonds8

About phenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate

phenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate (PubChem CID 87470349) has the molecular formula C30H25F2NOS2 and a molecular weight of 517.67 g/mol. Its IUPAC name is phenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate.

Molecular Properties

Compound Namephenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate
PubChem CID87470349
Molecular FormulaC30H25F2NOS2
Molecular Weight517.67 g/mol
Exact Mass517.13
IUPAC Namephenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate
SMILESFc1ccc(SC(C/C(=N/c2ccc3c(c2)CCC3)Oc2ccccc2)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C30H25F2NOS2/c31-23-10-15-27(16-11-23)35-30(36-28-17-12-24(32)13-18-28)20-29(34-26-7-2-1-3-8-26)33-25-14-9-21-5-4-6-22(21)19-25/h1-3,7-19,30H,4-6,20H2/b33-29-
InChIKeyWAWOZHYKKHFKHZ-IYOYZZHUSA-N
XLogP8.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 58.86
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 phenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate?
The IUPAC name of phenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate (CID 87470349) is phenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate.
What is the SMILES notation for phenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate?
The canonical SMILES for phenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate is Fc1ccc(SC(C/C(=N/c2ccc3c(c2)CCC3)Oc2ccccc2)Sc2ccc(F)cc2)cc1.
What is the InChIKey of phenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate?
The InChIKey is WAWOZHYKKHFKHZ-IYOYZZHUSA-N. The full InChI is InChI=1S/C30H25F2NOS2/c31-23-10-15-27(16-11-23)35-30(36-28-17-12-24(32)13-18-28)20-29(34-26-7-2-1-3-8-26)33-25-14-9-21-5-4-6-22(21)19-25/h1-3,7-19,30H,4-6,20H2/b33-29-.
What are the key properties of phenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate?
phenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate has a molecular weight of 517.67 g/mol, XLogP of 8.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanimidate is sourced from PubChem (CID 87470349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).