2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate

C24H20FNS2 — CID 58579751

IUPAC2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESFc1ccc(SC=C/C(=N\c2ccccc2)SC2Cc3ccccc3C2)cc1
InChIInChI=1S/C24H20FNS2/c25-20-10-12-22(13-11-20)27-15-14-24(26-21-8-2-1-3-9-21)28-23-16-18-6-4-5-7-19(18)17-23/h1-15,23H,16-17H2/b15-14?,26-24+
InChIKeyBAXFNMVFKPXAPW-XDZDESNCSA-N
MW405.56 g/mol
LogP7.06
Rot. Bonds5

About 2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate

2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (PubChem CID 58579751) has the molecular formula C24H20FNS2 and a molecular weight of 405.56 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
PubChem CID58579751
Molecular FormulaC24H20FNS2
Molecular Weight405.56 g/mol
Exact Mass405.10
IUPAC Name2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESFc1ccc(SC=C/C(=N\c2ccccc2)SC2Cc3ccccc3C2)cc1
InChIInChI=1S/C24H20FNS2/c25-20-10-12-22(13-11-20)27-15-14-24(26-21-8-2-1-3-9-21)28-23-16-18-6-4-5-7-19(18)17-23/h1-15,23H,16-17H2/b15-14?,26-24+
InChIKeyBAXFNMVFKPXAPW-XDZDESNCSA-N
XLogP7.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The IUPAC name of 2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (CID 58579751) is 2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for 2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for 2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is Fc1ccc(SC=C/C(=N\c2ccccc2)SC2Cc3ccccc3C2)cc1.
What is the InChIKey of 2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The InChIKey is BAXFNMVFKPXAPW-XDZDESNCSA-N. The full InChI is InChI=1S/C24H20FNS2/c25-20-10-12-22(13-11-20)27-15-14-24(26-21-8-2-1-3-9-21)28-23-16-18-6-4-5-7-19(18)17-23/h1-15,23H,16-17H2/b15-14?,26-24+.
What are the key properties of 2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate has a molecular weight of 405.56 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 58579751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).