[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate

C20H23FN2O2S — CID 8776239

IUPAC[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate
SMILESCCCC/N=C(\N)SCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2
InChIInChI=1S/C20H23FN2O2S/c1-2-3-9-23-20(22)26-13-16-11-17(21)10-15-12-24-19(25-18(15)16)14-7-5-4-6-8-14/h4-8,10-11,19H,2-3,9,12-13H2,1H3,(H2,22,23)/t19-/m0/s1
InChIKeyMMUNMJKWWKABQZ-IBGZPJMESA-N
MW374.48 g/mol
LogP4.78
Rot. Bonds6

About [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate

[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate (PubChem CID 8776239) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate.

Molecular Properties

Compound Name[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate
PubChem CID8776239
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Name[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate
SMILESCCCC/N=C(\N)SCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2
InChIInChI=1S/C20H23FN2O2S/c1-2-3-9-23-20(22)26-13-16-11-17(21)10-15-12-24-19(25-18(15)16)14-7-5-4-6-8-14/h4-8,10-11,19H,2-3,9,12-13H2,1H3,(H2,22,23)/t19-/m0/s1
InChIKeyMMUNMJKWWKABQZ-IBGZPJMESA-N
XLogP4.78
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate?
The IUPAC name of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate (CID 8776239) is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate.
What is the SMILES notation for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate?
The canonical SMILES for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate is CCCC/N=C(\N)SCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2.
What is the InChIKey of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate?
The InChIKey is MMUNMJKWWKABQZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23FN2O2S/c1-2-3-9-23-20(22)26-13-16-11-17(21)10-15-12-24-19(25-18(15)16)14-7-5-4-6-8-14/h4-8,10-11,19H,2-3,9,12-13H2,1H3,(H2,22,23)/t19-/m0/s1.
What are the key properties of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate?
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate has a molecular weight of 374.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate is sourced from PubChem (CID 8776239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).