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

C30H43FN4O2S — CID 18699083

IUPAC6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dioctoxyisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCCCCCC)c(Sc3ccccc3N)c(F)c(OCCCCCCCC)c21
InChIInChI=1S/C30H43FN4O2S/c1-3-5-7-9-11-15-19-36-26-23-24(30(34)35-29(23)33)27(37-20-16-12-10-8-6-4-2)28(25(26)31)38-22-18-14-13-17-21(22)32/h13-14,17-18H,3-12,15-16,19-20,32H2,1-2H3,(H3,33,34,35)
InChIKeyPJUGHOOFQRYUGY-UHFFFAOYSA-N
MW542.77 g/mol
LogP8.08
Rot. Bonds18

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

6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dioctoxyisoindol-1-amine (PubChem CID 18699083) has the molecular formula C30H43FN4O2S and a molecular weight of 542.77 g/mol. Its IUPAC name is 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dioctoxyisoindol-1-amine.

Molecular Properties

Compound Name6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dioctoxyisoindol-1-amine
PubChem CID18699083
Molecular FormulaC30H43FN4O2S
Molecular Weight542.77 g/mol
Exact Mass542.31
IUPAC Name6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dioctoxyisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCCCCCC)c(Sc3ccccc3N)c(F)c(OCCCCCCCC)c21
InChIInChI=1S/C30H43FN4O2S/c1-3-5-7-9-11-15-19-36-26-23-24(30(34)35-29(23)33)27(37-20-16-12-10-8-6-4-2)28(25(26)31)38-22-18-14-13-17-21(22)32/h13-14,17-18H,3-12,15-16,19-20,32H2,1-2H3,(H3,33,34,35)
InChIKeyPJUGHOOFQRYUGY-UHFFFAOYSA-N
XLogP8.08
TPSA106.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 58.08
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-dioctoxyisoindol-1-amine?
The IUPAC name of 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dioctoxyisoindol-1-amine (CID 18699083) is 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dioctoxyisoindol-1-amine.
What is the SMILES notation for 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dioctoxyisoindol-1-amine?
The canonical SMILES for 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dioctoxyisoindol-1-amine is [H]/N=C1\N=C(N)c2c(OCCCCCCCC)c(Sc3ccccc3N)c(F)c(OCCCCCCCC)c21.
What is the InChIKey of 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dioctoxyisoindol-1-amine?
The InChIKey is PJUGHOOFQRYUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN4O2S/c1-3-5-7-9-11-15-19-36-26-23-24(30(34)35-29(23)33)27(37-20-16-12-10-8-6-4-2)28(25(26)31)38-22-18-14-13-17-21(22)32/h13-14,17-18H,3-12,15-16,19-20,32H2,1-2H3,(H3,33,34,35).
What are the key properties of 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dioctoxyisoindol-1-amine?
6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dioctoxyisoindol-1-amine has a molecular weight of 542.77 g/mol, XLogP of 8.08, 18 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-dioctoxyisoindol-1-amine is sourced from PubChem (CID 18699083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).