6-(2-aminophenyl)sulfanyl-4,7-diethoxy-5-fluoro-3-iminoisoindol-1-amine

C18H19FN4O2S — CID 18699139

IUPAC6-(2-aminophenyl)sulfanyl-4,7-diethoxy-5-fluoro-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCC)c(Sc3ccccc3N)c(F)c(OCC)c21
InChIInChI=1S/C18H19FN4O2S/c1-3-24-14-11-12(18(22)23-17(11)21)15(25-4-2)16(13(14)19)26-10-8-6-5-7-9(10)20/h5-8H,3-4,20H2,1-2H3,(H3,21,22,23)
InChIKeyCYGBEJXNILWZQF-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.40
Rot. Bonds6

About 6-(2-aminophenyl)sulfanyl-4,7-diethoxy-5-fluoro-3-iminoisoindol-1-amine

6-(2-aminophenyl)sulfanyl-4,7-diethoxy-5-fluoro-3-iminoisoindol-1-amine (PubChem CID 18699139) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is 6-(2-aminophenyl)sulfanyl-4,7-diethoxy-5-fluoro-3-iminoisoindol-1-amine.

Molecular Properties

Compound Name6-(2-aminophenyl)sulfanyl-4,7-diethoxy-5-fluoro-3-iminoisoindol-1-amine
PubChem CID18699139
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name6-(2-aminophenyl)sulfanyl-4,7-diethoxy-5-fluoro-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCC)c(Sc3ccccc3N)c(F)c(OCC)c21
InChIInChI=1S/C18H19FN4O2S/c1-3-24-14-11-12(18(22)23-17(11)21)15(25-4-2)16(13(14)19)26-10-8-6-5-7-9(10)20/h5-8H,3-4,20H2,1-2H3,(H3,21,22,23)
InChIKeyCYGBEJXNILWZQF-UHFFFAOYSA-N
XLogP3.40
TPSA106.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)sulfanyl-4,7-diethoxy-5-fluoro-3-iminoisoindol-1-amine?
The IUPAC name of 6-(2-aminophenyl)sulfanyl-4,7-diethoxy-5-fluoro-3-iminoisoindol-1-amine (CID 18699139) is 6-(2-aminophenyl)sulfanyl-4,7-diethoxy-5-fluoro-3-iminoisoindol-1-amine.
What is the SMILES notation for 6-(2-aminophenyl)sulfanyl-4,7-diethoxy-5-fluoro-3-iminoisoindol-1-amine?
The canonical SMILES for 6-(2-aminophenyl)sulfanyl-4,7-diethoxy-5-fluoro-3-iminoisoindol-1-amine is [H]/N=C1\N=C(N)c2c(OCC)c(Sc3ccccc3N)c(F)c(OCC)c21.
What is the InChIKey of 6-(2-aminophenyl)sulfanyl-4,7-diethoxy-5-fluoro-3-iminoisoindol-1-amine?
The InChIKey is CYGBEJXNILWZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c1-3-24-14-11-12(18(22)23-17(11)21)15(25-4-2)16(13(14)19)26-10-8-6-5-7-9(10)20/h5-8H,3-4,20H2,1-2H3,(H3,21,22,23).
What are the key properties of 6-(2-aminophenyl)sulfanyl-4,7-diethoxy-5-fluoro-3-iminoisoindol-1-amine?
6-(2-aminophenyl)sulfanyl-4,7-diethoxy-5-fluoro-3-iminoisoindol-1-amine has a molecular weight of 374.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)sulfanyl-4,7-diethoxy-5-fluoro-3-iminoisoindol-1-amine is sourced from PubChem (CID 18699139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).