N-[(2,3-dimethyl-1H-indol-5-yl)methyl-tritioamino]thiohydroxylamine

C11H15N3S — CID 129175801

IUPACN-[(2,3-dimethyl-1H-indol-5-yl)methyl-tritioamino]thiohydroxylamine
SMILES[3H]N(Cc1ccc2[nH]c(C)c(C)c2c1)NS
InChIInChI=1S/C11H15N3S/c1-7-8(2)13-11-4-3-9(5-10(7)11)6-12-14-15/h3-5,12-15H,6H2,1-2H3/i/hT
InChIKeyXEZJVZUJLHCXMA-MNYXATJNSA-N
MW223.34 g/mol
LogP2.22
Rot. Bonds3

About N-[(2,3-dimethyl-1H-indol-5-yl)methyl-tritioamino]thiohydroxylamine

N-[(2,3-dimethyl-1H-indol-5-yl)methyl-tritioamino]thiohydroxylamine (PubChem CID 129175801) has the molecular formula C11H15N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is N-[(2,3-dimethyl-1H-indol-5-yl)methyl-tritioamino]thiohydroxylamine.

Molecular Properties

Compound NameN-[(2,3-dimethyl-1H-indol-5-yl)methyl-tritioamino]thiohydroxylamine
PubChem CID129175801
Molecular FormulaC11H15N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC NameN-[(2,3-dimethyl-1H-indol-5-yl)methyl-tritioamino]thiohydroxylamine
SMILES[3H]N(Cc1ccc2[nH]c(C)c(C)c2c1)NS
InChIInChI=1S/C11H15N3S/c1-7-8(2)13-11-4-3-9(5-10(7)11)6-12-14-15/h3-5,12-15H,6H2,1-2H3/i/hT
InChIKeyXEZJVZUJLHCXMA-MNYXATJNSA-N
XLogP2.22
TPSA39.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethyl-1H-indol-5-yl)methyl-tritioamino]thiohydroxylamine?
The IUPAC name of N-[(2,3-dimethyl-1H-indol-5-yl)methyl-tritioamino]thiohydroxylamine (CID 129175801) is N-[(2,3-dimethyl-1H-indol-5-yl)methyl-tritioamino]thiohydroxylamine.
What is the SMILES notation for N-[(2,3-dimethyl-1H-indol-5-yl)methyl-tritioamino]thiohydroxylamine?
The canonical SMILES for N-[(2,3-dimethyl-1H-indol-5-yl)methyl-tritioamino]thiohydroxylamine is [3H]N(Cc1ccc2[nH]c(C)c(C)c2c1)NS.
What is the InChIKey of N-[(2,3-dimethyl-1H-indol-5-yl)methyl-tritioamino]thiohydroxylamine?
The InChIKey is XEZJVZUJLHCXMA-MNYXATJNSA-N. The full InChI is InChI=1S/C11H15N3S/c1-7-8(2)13-11-4-3-9(5-10(7)11)6-12-14-15/h3-5,12-15H,6H2,1-2H3/i/hT.
What are the key properties of N-[(2,3-dimethyl-1H-indol-5-yl)methyl-tritioamino]thiohydroxylamine?
N-[(2,3-dimethyl-1H-indol-5-yl)methyl-tritioamino]thiohydroxylamine has a molecular weight of 223.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethyl-1H-indol-5-yl)methyl-tritioamino]thiohydroxylamine is sourced from PubChem (CID 129175801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).