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

C24H31FN4O2S — CID 18699055

IUPAC6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dipentoxyisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCCC)c(Sc3ccccc3N)c(F)c(OCCCCC)c21
InChIInChI=1S/C24H31FN4O2S/c1-3-5-9-13-30-20-17-18(24(28)29-23(17)27)21(31-14-10-6-4-2)22(19(20)25)32-16-12-8-7-11-15(16)26/h7-8,11-12H,3-6,9-10,13-14,26H2,1-2H3,(H3,27,28,29)
InChIKeyKBZNVSVZSXHXDZ-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.74
Rot. Bonds12

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

6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dipentoxyisoindol-1-amine (PubChem CID 18699055) has the molecular formula C24H31FN4O2S and a molecular weight of 458.60 g/mol. Its IUPAC name is 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dipentoxyisoindol-1-amine.

Molecular Properties

Compound Name6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dipentoxyisoindol-1-amine
PubChem CID18699055
Molecular FormulaC24H31FN4O2S
Molecular Weight458.60 g/mol
Exact Mass458.22
IUPAC Name6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dipentoxyisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCCC)c(Sc3ccccc3N)c(F)c(OCCCCC)c21
InChIInChI=1S/C24H31FN4O2S/c1-3-5-9-13-30-20-17-18(24(28)29-23(17)27)21(31-14-10-6-4-2)22(19(20)25)32-16-12-8-7-11-15(16)26/h7-8,11-12H,3-6,9-10,13-14,26H2,1-2H3,(H3,27,28,29)
InChIKeyKBZNVSVZSXHXDZ-UHFFFAOYSA-N
XLogP5.74
TPSA106.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.74
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-dipentoxyisoindol-1-amine?
The IUPAC name of 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dipentoxyisoindol-1-amine (CID 18699055) is 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dipentoxyisoindol-1-amine.
What is the SMILES notation for 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dipentoxyisoindol-1-amine?
The canonical SMILES for 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dipentoxyisoindol-1-amine is [H]/N=C1\N=C(N)c2c(OCCCCC)c(Sc3ccccc3N)c(F)c(OCCCCC)c21.
What is the InChIKey of 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dipentoxyisoindol-1-amine?
The InChIKey is KBZNVSVZSXHXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2S/c1-3-5-9-13-30-20-17-18(24(28)29-23(17)27)21(31-14-10-6-4-2)22(19(20)25)32-16-12-8-7-11-15(16)26/h7-8,11-12H,3-6,9-10,13-14,26H2,1-2H3,(H3,27,28,29).
What are the key properties of 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dipentoxyisoindol-1-amine?
6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dipentoxyisoindol-1-amine has a molecular weight of 458.60 g/mol, XLogP of 5.74, 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-dipentoxyisoindol-1-amine is sourced from PubChem (CID 18699055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).