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

C26H35FN4O2S — CID 18699097

IUPAC6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(4-methylpentoxy)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCC(C)C)c(Sc3ccccc3N)c(F)c(OCCCC(C)C)c21
InChIInChI=1S/C26H35FN4O2S/c1-15(2)9-7-13-32-22-19-20(26(30)31-25(19)29)23(33-14-8-10-16(3)4)24(21(22)27)34-18-12-6-5-11-17(18)28/h5-6,11-12,15-16H,7-10,13-14,28H2,1-4H3,(H3,29,30,31)
InChIKeyQXINNVZGHXDWAO-UHFFFAOYSA-N
MW486.66 g/mol
LogP6.23
Rot. Bonds12

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

6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(4-methylpentoxy)isoindol-1-amine (PubChem CID 18699097) has the molecular formula C26H35FN4O2S and a molecular weight of 486.66 g/mol. Its IUPAC name is 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(4-methylpentoxy)isoindol-1-amine.

Molecular Properties

Compound Name6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(4-methylpentoxy)isoindol-1-amine
PubChem CID18699097
Molecular FormulaC26H35FN4O2S
Molecular Weight486.66 g/mol
Exact Mass486.25
IUPAC Name6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(4-methylpentoxy)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCC(C)C)c(Sc3ccccc3N)c(F)c(OCCCC(C)C)c21
InChIInChI=1S/C26H35FN4O2S/c1-15(2)9-7-13-32-22-19-20(26(30)31-25(19)29)23(33-14-8-10-16(3)4)24(21(22)27)34-18-12-6-5-11-17(18)28/h5-6,11-12,15-16H,7-10,13-14,28H2,1-4H3,(H3,29,30,31)
InChIKeyQXINNVZGHXDWAO-UHFFFAOYSA-N
XLogP6.23
TPSA106.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.23
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(4-methylpentoxy)isoindol-1-amine?
The IUPAC name of 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(4-methylpentoxy)isoindol-1-amine (CID 18699097) is 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(4-methylpentoxy)isoindol-1-amine.
What is the SMILES notation for 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(4-methylpentoxy)isoindol-1-amine?
The canonical SMILES for 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(4-methylpentoxy)isoindol-1-amine is [H]/N=C1\N=C(N)c2c(OCCCC(C)C)c(Sc3ccccc3N)c(F)c(OCCCC(C)C)c21.
What is the InChIKey of 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(4-methylpentoxy)isoindol-1-amine?
The InChIKey is QXINNVZGHXDWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O2S/c1-15(2)9-7-13-32-22-19-20(26(30)31-25(19)29)23(33-14-8-10-16(3)4)24(21(22)27)34-18-12-6-5-11-17(18)28/h5-6,11-12,15-16H,7-10,13-14,28H2,1-4H3,(H3,29,30,31).
What are the key properties of 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(4-methylpentoxy)isoindol-1-amine?
6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(4-methylpentoxy)isoindol-1-amine has a molecular weight of 486.66 g/mol, XLogP of 6.23, 12 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(4-methylpentoxy)isoindol-1-amine is sourced from PubChem (CID 18699097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).