2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate;N-phenylthiohydroxylamine

C27H30F2N4OS — CID 145238838

IUPAC2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate;N-phenylthiohydroxylamine
SMILESC=N/N=C(\OCC(F)F)c1ccc(CCCN2Cc3ccccc3C2)cc1.SNc1ccccc1
InChIInChI=1S/C21H23F2N3O.C6H7NS/c1-24-25-21(27-15-20(22)23)17-10-8-16(9-11-17)5-4-12-26-13-18-6-2-3-7-19(18)14-26;8-7-6-4-2-1-3-5-6/h2-3,6-11,20H,1,4-5,12-15H2;1-5,7-8H/b25-21-;
InChIKeyGJHYAXSKQRHLDF-NBFRYIKDSA-N
MW496.63 g/mol
LogP6.22
Rot. Bonds9

About 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate;N-phenylthiohydroxylamine

2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate;N-phenylthiohydroxylamine (PubChem CID 145238838) has the molecular formula C27H30F2N4OS and a molecular weight of 496.63 g/mol. Its IUPAC name is 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate;N-phenylthiohydroxylamine.

Molecular Properties

Compound Name2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate;N-phenylthiohydroxylamine
PubChem CID145238838
Molecular FormulaC27H30F2N4OS
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate;N-phenylthiohydroxylamine
SMILESC=N/N=C(\OCC(F)F)c1ccc(CCCN2Cc3ccccc3C2)cc1.SNc1ccccc1
InChIInChI=1S/C21H23F2N3O.C6H7NS/c1-24-25-21(27-15-20(22)23)17-10-8-16(9-11-17)5-4-12-26-13-18-6-2-3-7-19(18)14-26;8-7-6-4-2-1-3-5-6/h2-3,6-11,20H,1,4-5,12-15H2;1-5,7-8H/b25-21-;
InChIKeyGJHYAXSKQRHLDF-NBFRYIKDSA-N
XLogP6.22
TPSA49.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate;N-phenylthiohydroxylamine?
The IUPAC name of 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate;N-phenylthiohydroxylamine (CID 145238838) is 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate;N-phenylthiohydroxylamine.
What is the SMILES notation for 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate;N-phenylthiohydroxylamine?
The canonical SMILES for 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate;N-phenylthiohydroxylamine is C=N/N=C(\OCC(F)F)c1ccc(CCCN2Cc3ccccc3C2)cc1.SNc1ccccc1.
What is the InChIKey of 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate;N-phenylthiohydroxylamine?
The InChIKey is GJHYAXSKQRHLDF-NBFRYIKDSA-N. The full InChI is InChI=1S/C21H23F2N3O.C6H7NS/c1-24-25-21(27-15-20(22)23)17-10-8-16(9-11-17)5-4-12-26-13-18-6-2-3-7-19(18)14-26;8-7-6-4-2-1-3-5-6/h2-3,6-11,20H,1,4-5,12-15H2;1-5,7-8H/b25-21-;.
What are the key properties of 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate;N-phenylthiohydroxylamine?
2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate;N-phenylthiohydroxylamine has a molecular weight of 496.63 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (1Z)-4-[3-(1,3-dihydroisoindol-2-yl)propyl]-N-methylidenebenzenecarbohydrazonate;N-phenylthiohydroxylamine is sourced from PubChem (CID 145238838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).