6-(2-aminophenyl)sulfanyl-5-fluoro-4,7-dihexoxy-3-iminoisoindol-1-amine

C26H35FN4O2S — CID 18699099

IUPAC6-(2-aminophenyl)sulfanyl-5-fluoro-4,7-dihexoxy-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCCCC)c(Sc3ccccc3N)c(F)c(OCCCCCC)c21
InChIInChI=1S/C26H35FN4O2S/c1-3-5-7-11-15-32-22-19-20(26(30)31-25(19)29)23(33-16-12-8-6-4-2)24(21(22)27)34-18-14-10-9-13-17(18)28/h9-10,13-14H,3-8,11-12,15-16,28H2,1-2H3,(H3,29,30,31)
InChIKeyPDZVHWFPKUEDTP-UHFFFAOYSA-N
MW486.66 g/mol
LogP6.52
Rot. Bonds14

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

6-(2-aminophenyl)sulfanyl-5-fluoro-4,7-dihexoxy-3-iminoisoindol-1-amine (PubChem CID 18699099) has the molecular formula C26H35FN4O2S and a molecular weight of 486.66 g/mol. Its IUPAC name is 6-(2-aminophenyl)sulfanyl-5-fluoro-4,7-dihexoxy-3-iminoisoindol-1-amine.

Molecular Properties

Compound Name6-(2-aminophenyl)sulfanyl-5-fluoro-4,7-dihexoxy-3-iminoisoindol-1-amine
PubChem CID18699099
Molecular FormulaC26H35FN4O2S
Molecular Weight486.66 g/mol
Exact Mass486.25
IUPAC Name6-(2-aminophenyl)sulfanyl-5-fluoro-4,7-dihexoxy-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCCCC)c(Sc3ccccc3N)c(F)c(OCCCCCC)c21
InChIInChI=1S/C26H35FN4O2S/c1-3-5-7-11-15-32-22-19-20(26(30)31-25(19)29)23(33-16-12-8-6-4-2)24(21(22)27)34-18-14-10-9-13-17(18)28/h9-10,13-14H,3-8,11-12,15-16,28H2,1-2H3,(H3,29,30,31)
InChIKeyPDZVHWFPKUEDTP-UHFFFAOYSA-N
XLogP6.52
TPSA106.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.52
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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Related Compounds

6-(2-aminophenyl)sulfanyl-5-chloro-4,7-diheptoxy-3-iminoisoindol-1-amine
CID 18699130
6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine
CID 18699069
6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine
CID 18699115
6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-dimethoxyisoindol-1-amine
CID 18699140
3-fluoro-2-hexoxyaniline
CID 104831272
5-heptoxy-3-iminoisoindol-1-amine
CID 139672262
4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile
CID 139751686
4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 139751634
4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
CID 139751623
2-octoxyaniline
CID 14747235
2,3,5-trifluoro-4-hexoxyaniline
CID 118474907
5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine
CID 139681303

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)sulfanyl-5-fluoro-4,7-dihexoxy-3-iminoisoindol-1-amine?
The IUPAC name of 6-(2-aminophenyl)sulfanyl-5-fluoro-4,7-dihexoxy-3-iminoisoindol-1-amine (CID 18699099) is 6-(2-aminophenyl)sulfanyl-5-fluoro-4,7-dihexoxy-3-iminoisoindol-1-amine.
What is the SMILES notation for 6-(2-aminophenyl)sulfanyl-5-fluoro-4,7-dihexoxy-3-iminoisoindol-1-amine?
The canonical SMILES for 6-(2-aminophenyl)sulfanyl-5-fluoro-4,7-dihexoxy-3-iminoisoindol-1-amine is [H]/N=C1\N=C(N)c2c(OCCCCCC)c(Sc3ccccc3N)c(F)c(OCCCCCC)c21.
What is the InChIKey of 6-(2-aminophenyl)sulfanyl-5-fluoro-4,7-dihexoxy-3-iminoisoindol-1-amine?
The InChIKey is PDZVHWFPKUEDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O2S/c1-3-5-7-11-15-32-22-19-20(26(30)31-25(19)29)23(33-16-12-8-6-4-2)24(21(22)27)34-18-14-10-9-13-17(18)28/h9-10,13-14H,3-8,11-12,15-16,28H2,1-2H3,(H3,29,30,31).
What are the key properties of 6-(2-aminophenyl)sulfanyl-5-fluoro-4,7-dihexoxy-3-iminoisoindol-1-amine?
6-(2-aminophenyl)sulfanyl-5-fluoro-4,7-dihexoxy-3-iminoisoindol-1-amine has a molecular weight of 486.66 g/mol, XLogP of 6.52, 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-4,7-dihexoxy-3-iminoisoindol-1-amine is sourced from PubChem (CID 18699099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).