1-(3-methylsulfanylpropyl)-4,5,6,7-tetrahydroindol-4-amine

C12H20N2S — CID 63960650

IUPAC1-(3-methylsulfanylpropyl)-4,5,6,7-tetrahydroindol-4-amine
SMILESCSCCCn1ccc2c1CCCC2N
InChIInChI=1S/C12H20N2S/c1-15-9-3-7-14-8-6-10-11(13)4-2-5-12(10)14/h6,8,11H,2-5,7,9,13H2,1H3
InChIKeyHKPIZHKSZFRCGU-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.58
Rot. Bonds4

About 1-(3-methylsulfanylpropyl)-4,5,6,7-tetrahydroindol-4-amine

1-(3-methylsulfanylpropyl)-4,5,6,7-tetrahydroindol-4-amine (PubChem CID 63960650) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-4,5,6,7-tetrahydroindol-4-amine.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-4,5,6,7-tetrahydroindol-4-amine
PubChem CID63960650
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name1-(3-methylsulfanylpropyl)-4,5,6,7-tetrahydroindol-4-amine
SMILESCSCCCn1ccc2c1CCCC2N
InChIInChI=1S/C12H20N2S/c1-15-9-3-7-14-8-6-10-11(13)4-2-5-12(10)14/h6,8,11H,2-5,7,9,13H2,1H3
InChIKeyHKPIZHKSZFRCGU-UHFFFAOYSA-N
XLogP2.58
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-4,5,6,7-tetrahydroindol-4-amine?
The IUPAC name of 1-(3-methylsulfanylpropyl)-4,5,6,7-tetrahydroindol-4-amine (CID 63960650) is 1-(3-methylsulfanylpropyl)-4,5,6,7-tetrahydroindol-4-amine.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-4,5,6,7-tetrahydroindol-4-amine?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-4,5,6,7-tetrahydroindol-4-amine is CSCCCn1ccc2c1CCCC2N.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-4,5,6,7-tetrahydroindol-4-amine?
The InChIKey is HKPIZHKSZFRCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-15-9-3-7-14-8-6-10-11(13)4-2-5-12(10)14/h6,8,11H,2-5,7,9,13H2,1H3.
What are the key properties of 1-(3-methylsulfanylpropyl)-4,5,6,7-tetrahydroindol-4-amine?
1-(3-methylsulfanylpropyl)-4,5,6,7-tetrahydroindol-4-amine has a molecular weight of 224.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-4,5,6,7-tetrahydroindol-4-amine is sourced from PubChem (CID 63960650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).