3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine

C16H16N2S2 — CID 69116575

IUPAC3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine
SMILESCNCc1ccccc1Sc1csc2ccc(N)cc12
InChIInChI=1S/C16H16N2S2/c1-18-9-11-4-2-3-5-14(11)20-16-10-19-15-7-6-12(17)8-13(15)16/h2-8,10,18H,9,17H2,1H3
InChIKeyNNTXXKDJGHCICF-UHFFFAOYSA-N
MW300.45 g/mol
LogP4.35
Rot. Bonds4

About 3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine

3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine (PubChem CID 69116575) has the molecular formula C16H16N2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine.

Molecular Properties

Compound Name3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine
PubChem CID69116575
Molecular FormulaC16H16N2S2
Molecular Weight300.45 g/mol
Exact Mass300.08
IUPAC Name3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine
SMILESCNCc1ccccc1Sc1csc2ccc(N)cc12
InChIInChI=1S/C16H16N2S2/c1-18-9-11-4-2-3-5-14(11)20-16-10-19-15-7-6-12(17)8-13(15)16/h2-8,10,18H,9,17H2,1H3
InChIKeyNNTXXKDJGHCICF-UHFFFAOYSA-N
XLogP4.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine?
The IUPAC name of 3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine (CID 69116575) is 3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine.
What is the SMILES notation for 3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine?
The canonical SMILES for 3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine is CNCc1ccccc1Sc1csc2ccc(N)cc12.
What is the InChIKey of 3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine?
The InChIKey is NNTXXKDJGHCICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S2/c1-18-9-11-4-2-3-5-14(11)20-16-10-19-15-7-6-12(17)8-13(15)16/h2-8,10,18H,9,17H2,1H3.
What are the key properties of 3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine?
3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine has a molecular weight of 300.45 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine is sourced from PubChem (CID 69116575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).