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

C24H31FN4O2S — CID 18699111

IUPAC6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(3-methylbutoxy)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCC(C)C)c(Sc3ccccc3N)c(F)c(OCCC(C)C)c21
InChIInChI=1S/C24H31FN4O2S/c1-13(2)9-11-30-20-17-18(24(28)29-23(17)27)21(31-12-10-14(3)4)22(19(20)25)32-16-8-6-5-7-15(16)26/h5-8,13-14H,9-12,26H2,1-4H3,(H3,27,28,29)
InChIKeyLMDUOFJZQUOTFV-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.45
Rot. Bonds10

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

6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(3-methylbutoxy)isoindol-1-amine (PubChem CID 18699111) 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-bis(3-methylbutoxy)isoindol-1-amine.

Molecular Properties

Compound Name6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(3-methylbutoxy)isoindol-1-amine
PubChem CID18699111
Molecular FormulaC24H31FN4O2S
Molecular Weight458.60 g/mol
Exact Mass458.22
IUPAC Name6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(3-methylbutoxy)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCC(C)C)c(Sc3ccccc3N)c(F)c(OCCC(C)C)c21
InChIInChI=1S/C24H31FN4O2S/c1-13(2)9-11-30-20-17-18(24(28)29-23(17)27)21(31-12-10-14(3)4)22(19(20)25)32-16-8-6-5-7-15(16)26/h5-8,13-14H,9-12,26H2,1-4H3,(H3,27,28,29)
InChIKeyLMDUOFJZQUOTFV-UHFFFAOYSA-N
XLogP5.45
TPSA106.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.45
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-5-fluoro-3-imino-4,7-bis(3-methylbutoxy)isoindol-1-amine?
The IUPAC name of 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(3-methylbutoxy)isoindol-1-amine (CID 18699111) is 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(3-methylbutoxy)isoindol-1-amine.
What is the SMILES notation for 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(3-methylbutoxy)isoindol-1-amine?
The canonical SMILES for 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(3-methylbutoxy)isoindol-1-amine is [H]/N=C1\N=C(N)c2c(OCCC(C)C)c(Sc3ccccc3N)c(F)c(OCCC(C)C)c21.
What is the InChIKey of 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(3-methylbutoxy)isoindol-1-amine?
The InChIKey is LMDUOFJZQUOTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2S/c1-13(2)9-11-30-20-17-18(24(28)29-23(17)27)21(31-12-10-14(3)4)22(19(20)25)32-16-8-6-5-7-15(16)26/h5-8,13-14H,9-12,26H2,1-4H3,(H3,27,28,29).
What are the key properties of 6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(3-methylbutoxy)isoindol-1-amine?
6-(2-aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(3-methylbutoxy)isoindol-1-amine has a molecular weight of 458.60 g/mol, XLogP of 5.45, 10 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(3-methylbutoxy)isoindol-1-amine is sourced from PubChem (CID 18699111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).