3-imino-4,5,6-tris(methylsulfanyl)isoindol-1-amine

C11H13N3S3 — CID 139672227

IUPAC3-imino-4,5,6-tris(methylsulfanyl)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc(SC)c(SC)c(SC)c21
InChIInChI=1S/C11H13N3S3/c1-15-6-4-5-7(11(13)14-10(5)12)9(17-3)8(6)16-2/h4H,1-3H3,(H3,12,13,14)
InChIKeyORLMYISOQUZASR-UHFFFAOYSA-N
MW283.45 g/mol
LogP2.90
Rot. Bonds3

About 3-imino-4,5,6-tris(methylsulfanyl)isoindol-1-amine

3-imino-4,5,6-tris(methylsulfanyl)isoindol-1-amine (PubChem CID 139672227) has the molecular formula C11H13N3S3 and a molecular weight of 283.45 g/mol. Its IUPAC name is 3-imino-4,5,6-tris(methylsulfanyl)isoindol-1-amine.

Molecular Properties

Compound Name3-imino-4,5,6-tris(methylsulfanyl)isoindol-1-amine
PubChem CID139672227
Molecular FormulaC11H13N3S3
Molecular Weight283.45 g/mol
Exact Mass283.03
IUPAC Name3-imino-4,5,6-tris(methylsulfanyl)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc(SC)c(SC)c(SC)c21
InChIInChI=1S/C11H13N3S3/c1-15-6-4-5-7(11(13)14-10(5)12)9(17-3)8(6)16-2/h4H,1-3H3,(H3,12,13,14)
InChIKeyORLMYISOQUZASR-UHFFFAOYSA-N
XLogP2.90
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-imino-4,5,6-tris(methylsulfanyl)isoindol-1-amine?
The IUPAC name of 3-imino-4,5,6-tris(methylsulfanyl)isoindol-1-amine (CID 139672227) is 3-imino-4,5,6-tris(methylsulfanyl)isoindol-1-amine.
What is the SMILES notation for 3-imino-4,5,6-tris(methylsulfanyl)isoindol-1-amine?
The canonical SMILES for 3-imino-4,5,6-tris(methylsulfanyl)isoindol-1-amine is [H]/N=C1\N=C(N)c2cc(SC)c(SC)c(SC)c21.
What is the InChIKey of 3-imino-4,5,6-tris(methylsulfanyl)isoindol-1-amine?
The InChIKey is ORLMYISOQUZASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S3/c1-15-6-4-5-7(11(13)14-10(5)12)9(17-3)8(6)16-2/h4H,1-3H3,(H3,12,13,14).
What are the key properties of 3-imino-4,5,6-tris(methylsulfanyl)isoindol-1-amine?
3-imino-4,5,6-tris(methylsulfanyl)isoindol-1-amine has a molecular weight of 283.45 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-4,5,6-tris(methylsulfanyl)isoindol-1-amine is sourced from PubChem (CID 139672227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).