5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine

C22H29N3S — CID 139681303

IUPAC5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine
SMILES[H]/N=C1\N=C(N)c2cc3c(SCCCCCCCCCC)cccc3cc21
InChIInChI=1S/C22H29N3S/c1-2-3-4-5-6-7-8-9-13-26-20-12-10-11-16-14-18-19(15-17(16)20)22(24)25-21(18)23/h10-12,14-15H,2-9,13H2,1H3,(H3,23,24,25)
InChIKeyLLCYRTLRWOLFBG-UHFFFAOYSA-N
MW367.56 g/mol
LogP6.12
Rot. Bonds10

About 5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine

5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine (PubChem CID 139681303) has the molecular formula C22H29N3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine.

Molecular Properties

Compound Name5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine
PubChem CID139681303
Molecular FormulaC22H29N3S
Molecular Weight367.56 g/mol
Exact Mass367.21
IUPAC Name5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine
SMILES[H]/N=C1\N=C(N)c2cc3c(SCCCCCCCCCC)cccc3cc21
InChIInChI=1S/C22H29N3S/c1-2-3-4-5-6-7-8-9-13-26-20-12-10-11-16-14-18-19(15-17(16)20)22(24)25-21(18)23/h10-12,14-15H,2-9,13H2,1H3,(H3,23,24,25)
InChIKeyLLCYRTLRWOLFBG-UHFFFAOYSA-N
XLogP6.12
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.56
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethane;3-iminobenzo[f]isoindol-1-amine;propane
CID 91220284
2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 154692254
5-heptoxy-3-iminoisoindol-1-amine
CID 139672262
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
3-dodecylsulfanyl-2-methylaniline
CID 79128711
2-propyl-1,3-bis(tetradecylsulfanyl)benzene
CID 91139382
5-chloro-2-nonylsulfanylaniline
CID 43129563
6-chloro-3-iminobenzo[f]isoindol-1-amine
CID 19991336
5-bromo-2-decylsulfanylaniline
CID 55222801
5-bromo-2-octylsulfanylaniline
CID 43306029
1-methyl-2-undecylsulfanylbenzene
CID 173415196
2-tetracosylsulfanylphenol
CID 139712021

Frequently Asked Questions

What is the IUPAC name of 5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine?
The IUPAC name of 5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine (CID 139681303) is 5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine.
What is the SMILES notation for 5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine?
The canonical SMILES for 5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine is [H]/N=C1\N=C(N)c2cc3c(SCCCCCCCCCC)cccc3cc21.
What is the InChIKey of 5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine?
The InChIKey is LLCYRTLRWOLFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3S/c1-2-3-4-5-6-7-8-9-13-26-20-12-10-11-16-14-18-19(15-17(16)20)22(24)25-21(18)23/h10-12,14-15H,2-9,13H2,1H3,(H3,23,24,25).
What are the key properties of 5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine?
5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine has a molecular weight of 367.56 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine is sourced from PubChem (CID 139681303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).