2-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate

C21H24FNS2 — CID 69127866

IUPAC2-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCc1ccc(/N=C(\C=CSCc2ccc(F)cc2)SCC(C)C)cc1
InChIInChI=1S/C21H24FNS2/c1-16(2)14-25-21(23-20-10-4-17(3)5-11-20)12-13-24-15-18-6-8-19(22)9-7-18/h4-13,16H,14-15H2,1-3H3/b13-12?,23-21+
InChIKeyBFXBJTURUCFOLX-SOXALMFMSA-N
MW373.56 g/mol
LogP7.00
Rot. Bonds7

About 2-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate

2-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate (PubChem CID 69127866) has the molecular formula C21H24FNS2 and a molecular weight of 373.56 g/mol. Its IUPAC name is 2-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate.

Molecular Properties

Compound Name2-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate
PubChem CID69127866
Molecular FormulaC21H24FNS2
Molecular Weight373.56 g/mol
Exact Mass373.13
IUPAC Name2-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCc1ccc(/N=C(\C=CSCc2ccc(F)cc2)SCC(C)C)cc1
InChIInChI=1S/C21H24FNS2/c1-16(2)14-25-21(23-20-10-4-17(3)5-11-20)12-13-24-15-18-6-8-19(22)9-7-18/h4-13,16H,14-15H2,1-3H3/b13-12?,23-21+
InChIKeyBFXBJTURUCFOLX-SOXALMFMSA-N
XLogP7.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.56
LogP ≤ 57.00
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-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate?
The IUPAC name of 2-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate (CID 69127866) is 2-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate.
What is the SMILES notation for 2-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate?
The canonical SMILES for 2-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate is Cc1ccc(/N=C(\C=CSCc2ccc(F)cc2)SCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate?
The InChIKey is BFXBJTURUCFOLX-SOXALMFMSA-N. The full InChI is InChI=1S/C21H24FNS2/c1-16(2)14-25-21(23-20-10-4-17(3)5-11-20)12-13-24-15-18-6-8-19(22)9-7-18/h4-13,16H,14-15H2,1-3H3/b13-12?,23-21+.
What are the key properties of 2-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate?
2-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate has a molecular weight of 373.56 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate is sourced from PubChem (CID 69127866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).