pentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate

C21H24FNS2 — CID 69128431

IUPACpentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCCCCCS/C(C=CSc1ccc(F)cc1)=N\c1ccc(C)cc1
InChIInChI=1S/C21H24FNS2/c1-3-4-5-15-25-21(23-19-10-6-17(2)7-11-19)14-16-24-20-12-8-18(22)9-13-20/h6-14,16H,3-5,15H2,1-2H3/b16-14?,23-21-
InChIKeyJXLVALGDJHBRGU-ATSHQNFVSA-N
MW373.56 g/mol
LogP7.39
Rot. Bonds8

About pentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate

pentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate (PubChem CID 69128431) has the molecular formula C21H24FNS2 and a molecular weight of 373.56 g/mol. Its IUPAC name is pentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate.

Molecular Properties

Compound Namepentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
PubChem CID69128431
Molecular FormulaC21H24FNS2
Molecular Weight373.56 g/mol
Exact Mass373.13
IUPAC Namepentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCCCCCS/C(C=CSc1ccc(F)cc1)=N\c1ccc(C)cc1
InChIInChI=1S/C21H24FNS2/c1-3-4-5-15-25-21(23-19-10-6-17(2)7-11-19)14-16-24-20-12-8-18(22)9-13-20/h6-14,16H,3-5,15H2,1-2H3/b16-14?,23-21-
InChIKeyJXLVALGDJHBRGU-ATSHQNFVSA-N
XLogP7.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.56
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 pentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The IUPAC name of pentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate (CID 69128431) is pentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate.
What is the SMILES notation for pentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The canonical SMILES for pentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate is CCCCCS/C(C=CSc1ccc(F)cc1)=N\c1ccc(C)cc1.
What is the InChIKey of pentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The InChIKey is JXLVALGDJHBRGU-ATSHQNFVSA-N. The full InChI is InChI=1S/C21H24FNS2/c1-3-4-5-15-25-21(23-19-10-6-17(2)7-11-19)14-16-24-20-12-8-18(22)9-13-20/h6-14,16H,3-5,15H2,1-2H3/b16-14?,23-21-.
What are the key properties of pentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
pentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate has a molecular weight of 373.56 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate is sourced from PubChem (CID 69128431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).