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

C22H29N3S — CID 134871507

IUPAC6-decylsulfanyl-3-iminobenzo[f]isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc3ccc(SCCCCCCCCCC)cc3cc21
InChIInChI=1S/C22H29N3S/c1-2-3-4-5-6-7-8-9-12-26-18-11-10-16-14-19-20(15-17(16)13-18)22(24)25-21(19)23/h10-11,13-15H,2-9,12H2,1H3,(H3,23,24,25)
InChIKeyCRBMUJCHQYAKRQ-UHFFFAOYSA-N
MW367.56 g/mol
LogP6.12
Rot. Bonds10

About 6-decylsulfanyl-3-iminobenzo[f]isoindol-1-amine

6-decylsulfanyl-3-iminobenzo[f]isoindol-1-amine (PubChem CID 134871507) has the molecular formula C22H29N3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 6-decylsulfanyl-3-iminobenzo[f]isoindol-1-amine.

Molecular Properties

Compound Name6-decylsulfanyl-3-iminobenzo[f]isoindol-1-amine
PubChem CID134871507
Molecular FormulaC22H29N3S
Molecular Weight367.56 g/mol
Exact Mass367.21
IUPAC Name6-decylsulfanyl-3-iminobenzo[f]isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc3ccc(SCCCCCCCCCC)cc3cc21
InChIInChI=1S/C22H29N3S/c1-2-3-4-5-6-7-8-9-12-26-18-11-10-16-14-19-20(15-17(16)13-18)22(24)25-21(19)23/h10-11,13-15H,2-9,12H2,1H3,(H3,23,24,25)
InChIKeyCRBMUJCHQYAKRQ-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'}

Analyze 6-decylsulfanyl-3-iminobenzo[f]isoindol-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-decylsulfanyl-3-iminobenzo[f]isoindol-1-amine?
The IUPAC name of 6-decylsulfanyl-3-iminobenzo[f]isoindol-1-amine (CID 134871507) is 6-decylsulfanyl-3-iminobenzo[f]isoindol-1-amine.
What is the SMILES notation for 6-decylsulfanyl-3-iminobenzo[f]isoindol-1-amine?
The canonical SMILES for 6-decylsulfanyl-3-iminobenzo[f]isoindol-1-amine is [H]/N=C1\N=C(N)c2cc3ccc(SCCCCCCCCCC)cc3cc21.
What is the InChIKey of 6-decylsulfanyl-3-iminobenzo[f]isoindol-1-amine?
The InChIKey is CRBMUJCHQYAKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3S/c1-2-3-4-5-6-7-8-9-12-26-18-11-10-16-14-19-20(15-17(16)13-18)22(24)25-21(19)23/h10-11,13-15H,2-9,12H2,1H3,(H3,23,24,25).
What are the key properties of 6-decylsulfanyl-3-iminobenzo[f]isoindol-1-amine?
6-decylsulfanyl-3-iminobenzo[f]isoindol-1-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 6-decylsulfanyl-3-iminobenzo[f]isoindol-1-amine is sourced from PubChem (CID 134871507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).