3-imino-4,5,6,7-tetrakis(methylsulfanyl)isoindol-1-amine

C12H15N3S4 — CID 139672184

IUPAC3-imino-4,5,6,7-tetrakis(methylsulfanyl)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(SC)c(SC)c(SC)c(SC)c21
InChIInChI=1S/C12H15N3S4/c1-16-7-5-6(12(14)15-11(5)13)8(17-2)10(19-4)9(7)18-3/h1-4H3,(H3,13,14,15)
InChIKeyLJMQPRLFUOARJE-UHFFFAOYSA-N
MW329.54 g/mol
LogP3.62
Rot. Bonds4

About 3-imino-4,5,6,7-tetrakis(methylsulfanyl)isoindol-1-amine

3-imino-4,5,6,7-tetrakis(methylsulfanyl)isoindol-1-amine (PubChem CID 139672184) has the molecular formula C12H15N3S4 and a molecular weight of 329.54 g/mol. Its IUPAC name is 3-imino-4,5,6,7-tetrakis(methylsulfanyl)isoindol-1-amine.

Molecular Properties

Compound Name3-imino-4,5,6,7-tetrakis(methylsulfanyl)isoindol-1-amine
PubChem CID139672184
Molecular FormulaC12H15N3S4
Molecular Weight329.54 g/mol
Exact Mass329.01
IUPAC Name3-imino-4,5,6,7-tetrakis(methylsulfanyl)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(SC)c(SC)c(SC)c(SC)c21
InChIInChI=1S/C12H15N3S4/c1-16-7-5-6(12(14)15-11(5)13)8(17-2)10(19-4)9(7)18-3/h1-4H3,(H3,13,14,15)
InChIKeyLJMQPRLFUOARJE-UHFFFAOYSA-N
XLogP3.62
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-4,5,6,7-tetrakis(methylsulfanyl)isoindol-1-amine?
The IUPAC name of 3-imino-4,5,6,7-tetrakis(methylsulfanyl)isoindol-1-amine (CID 139672184) is 3-imino-4,5,6,7-tetrakis(methylsulfanyl)isoindol-1-amine.
What is the SMILES notation for 3-imino-4,5,6,7-tetrakis(methylsulfanyl)isoindol-1-amine?
The canonical SMILES for 3-imino-4,5,6,7-tetrakis(methylsulfanyl)isoindol-1-amine is [H]/N=C1\N=C(N)c2c(SC)c(SC)c(SC)c(SC)c21.
What is the InChIKey of 3-imino-4,5,6,7-tetrakis(methylsulfanyl)isoindol-1-amine?
The InChIKey is LJMQPRLFUOARJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S4/c1-16-7-5-6(12(14)15-11(5)13)8(17-2)10(19-4)9(7)18-3/h1-4H3,(H3,13,14,15).
What are the key properties of 3-imino-4,5,6,7-tetrakis(methylsulfanyl)isoindol-1-amine?
3-imino-4,5,6,7-tetrakis(methylsulfanyl)isoindol-1-amine has a molecular weight of 329.54 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-4,5,6,7-tetrakis(methylsulfanyl)isoindol-1-amine is sourced from PubChem (CID 139672184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).