5-(2-aminoethyl)-2-oxo-3H-indole-1-carbothioic S-acid

C11H12N2O2S — CID 115170266

IUPAC5-(2-aminoethyl)-2-oxo-3H-indole-1-carbothioic S-acid
SMILESNCCc1ccc2c(c1)CC(=O)N2C(=O)S
InChIInChI=1S/C11H12N2O2S/c12-4-3-7-1-2-9-8(5-7)6-10(14)13(9)11(15)16/h1-2,5H,3-4,6,12H2,(H,15,16)
InChIKeyGABBQICCMQNGIC-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.13
Rot. Bonds2

About 5-(2-aminoethyl)-2-oxo-3H-indole-1-carbothioic S-acid

5-(2-aminoethyl)-2-oxo-3H-indole-1-carbothioic S-acid (PubChem CID 115170266) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 5-(2-aminoethyl)-2-oxo-3H-indole-1-carbothioic S-acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-2-oxo-3H-indole-1-carbothioic S-acid
PubChem CID115170266
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name5-(2-aminoethyl)-2-oxo-3H-indole-1-carbothioic S-acid
SMILESNCCc1ccc2c(c1)CC(=O)N2C(=O)S
InChIInChI=1S/C11H12N2O2S/c12-4-3-7-1-2-9-8(5-7)6-10(14)13(9)11(15)16/h1-2,5H,3-4,6,12H2,(H,15,16)
InChIKeyGABBQICCMQNGIC-UHFFFAOYSA-N
XLogP1.13
TPSA63.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-2-oxo-3H-indole-1-carbothioic S-acid?
The IUPAC name of 5-(2-aminoethyl)-2-oxo-3H-indole-1-carbothioic S-acid (CID 115170266) is 5-(2-aminoethyl)-2-oxo-3H-indole-1-carbothioic S-acid.
What is the SMILES notation for 5-(2-aminoethyl)-2-oxo-3H-indole-1-carbothioic S-acid?
The canonical SMILES for 5-(2-aminoethyl)-2-oxo-3H-indole-1-carbothioic S-acid is NCCc1ccc2c(c1)CC(=O)N2C(=O)S.
What is the InChIKey of 5-(2-aminoethyl)-2-oxo-3H-indole-1-carbothioic S-acid?
The InChIKey is GABBQICCMQNGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c12-4-3-7-1-2-9-8(5-7)6-10(14)13(9)11(15)16/h1-2,5H,3-4,6,12H2,(H,15,16).
What are the key properties of 5-(2-aminoethyl)-2-oxo-3H-indole-1-carbothioic S-acid?
5-(2-aminoethyl)-2-oxo-3H-indole-1-carbothioic S-acid has a molecular weight of 236.30 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-2-oxo-3H-indole-1-carbothioic S-acid is sourced from PubChem (CID 115170266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).