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

C20H22FNS2 — CID 69128597

IUPAC2-methylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCc1ccc(/N=C(\C=CSc2ccc(F)cc2)SCC(C)C)cc1
InChIInChI=1S/C20H22FNS2/c1-15(2)14-24-20(22-18-8-4-16(3)5-9-18)12-13-23-19-10-6-17(21)7-11-19/h4-13,15H,14H2,1-3H3/b13-12?,22-20+
InChIKeyXWZFSMYMMFWYSJ-KARVAQEUSA-N
MW359.54 g/mol
LogP6.86
Rot. Bonds6

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

2-methylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate (PubChem CID 69128597) has the molecular formula C20H22FNS2 and a molecular weight of 359.54 g/mol. Its IUPAC name is 2-methylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate.

Molecular Properties

Compound Name2-methylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
PubChem CID69128597
Molecular FormulaC20H22FNS2
Molecular Weight359.54 g/mol
Exact Mass359.12
IUPAC Name2-methylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCc1ccc(/N=C(\C=CSc2ccc(F)cc2)SCC(C)C)cc1
InChIInChI=1S/C20H22FNS2/c1-15(2)14-24-20(22-18-8-4-16(3)5-9-18)12-13-23-19-10-6-17(21)7-11-19/h4-13,15H,14H2,1-3H3/b13-12?,22-20+
InChIKeyXWZFSMYMMFWYSJ-KARVAQEUSA-N
XLogP6.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.54
LogP ≤ 56.86
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)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The IUPAC name of 2-methylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate (CID 69128597) is 2-methylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate.
What is the SMILES notation for 2-methylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The canonical SMILES for 2-methylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate is Cc1ccc(/N=C(\C=CSc2ccc(F)cc2)SCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The InChIKey is XWZFSMYMMFWYSJ-KARVAQEUSA-N. The full InChI is InChI=1S/C20H22FNS2/c1-15(2)14-24-20(22-18-8-4-16(3)5-9-18)12-13-23-19-10-6-17(21)7-11-19/h4-13,15H,14H2,1-3H3/b13-12?,22-20+.
What are the key properties of 2-methylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
2-methylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate has a molecular weight of 359.54 g/mol, XLogP of 6.86, 6 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)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate is sourced from PubChem (CID 69128597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).