6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine

C28H39FN4O2S — CID 18699063

IUPAC6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCCC(C)C)c(Sc3ccccc3N)c(F)c(OCCCCC(C)C)c21
InChIInChI=1S/C28H39FN4O2S/c1-17(2)11-7-9-15-34-24-21-22(28(32)33-27(21)31)25(35-16-10-8-12-18(3)4)26(23(24)29)36-20-14-6-5-13-19(20)30/h5-6,13-14,17-18H,7-12,15-16,30H2,1-4H3,(H3,31,32,33)
InChIKeyCSQXJIGTRXYBJY-UHFFFAOYSA-N
MW514.71 g/mol
LogP7.01
Rot. Bonds14

About 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine

6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine (PubChem CID 18699063) has the molecular formula C28H39FN4O2S and a molecular weight of 514.71 g/mol. Its IUPAC name is 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine.

Molecular Properties

Compound Name6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine
PubChem CID18699063
Molecular FormulaC28H39FN4O2S
Molecular Weight514.71 g/mol
Exact Mass514.28
IUPAC Name6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCCC(C)C)c(Sc3ccccc3N)c(F)c(OCCCCC(C)C)c21
InChIInChI=1S/C28H39FN4O2S/c1-17(2)11-7-9-15-34-24-21-22(28(32)33-27(21)31)25(35-16-10-8-12-18(3)4)26(23(24)29)36-20-14-6-5-13-19(20)30/h5-6,13-14,17-18H,7-12,15-16,30H2,1-4H3,(H3,31,32,33)
InChIKeyCSQXJIGTRXYBJY-UHFFFAOYSA-N
XLogP7.01
TPSA106.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-5-fluoro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine?
The IUPAC name of 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine (CID 18699063) is 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine.
What is the SMILES notation for 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine?
The canonical SMILES for 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine is [H]/N=C1\N=C(N)c2c(OCCCCC(C)C)c(Sc3ccccc3N)c(F)c(OCCCCC(C)C)c21.
What is the InChIKey of 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine?
The InChIKey is CSQXJIGTRXYBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN4O2S/c1-17(2)11-7-9-15-34-24-21-22(28(32)33-27(21)31)25(35-16-10-8-12-18(3)4)26(23(24)29)36-20-14-6-5-13-19(20)30/h5-6,13-14,17-18H,7-12,15-16,30H2,1-4H3,(H3,31,32,33).
What are the key properties of 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine?
6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine has a molecular weight of 514.71 g/mol, XLogP of 7.01, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine is sourced from PubChem (CID 18699063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).