4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline

C16H15NS2 — CID 55230519

IUPAC4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline
SMILESCc1cc(N)ccc1SCc1csc2ccccc12
InChIInChI=1S/C16H15NS2/c1-11-8-13(17)6-7-15(11)18-9-12-10-19-16-5-3-2-4-14(12)16/h2-8,10H,9,17H2,1H3
InChIKeyCUPPTPZYPYJMIR-UHFFFAOYSA-N
MW285.44 g/mol
LogP5.08
Rot. Bonds3

About 4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline

4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline (PubChem CID 55230519) has the molecular formula C16H15NS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline
PubChem CID55230519
Molecular FormulaC16H15NS2
Molecular Weight285.44 g/mol
Exact Mass285.06
IUPAC Name4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline
SMILESCc1cc(N)ccc1SCc1csc2ccccc12
InChIInChI=1S/C16H15NS2/c1-11-8-13(17)6-7-15(11)18-9-12-10-19-16-5-3-2-4-14(12)16/h2-8,10H,9,17H2,1H3
InChIKeyCUPPTPZYPYJMIR-UHFFFAOYSA-N
XLogP5.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.44
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline?
The IUPAC name of 4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline (CID 55230519) is 4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline.
What is the SMILES notation for 4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline?
The canonical SMILES for 4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline is Cc1cc(N)ccc1SCc1csc2ccccc12.
What is the InChIKey of 4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline?
The InChIKey is CUPPTPZYPYJMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS2/c1-11-8-13(17)6-7-15(11)18-9-12-10-19-16-5-3-2-4-14(12)16/h2-8,10H,9,17H2,1H3.
What are the key properties of 4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline?
4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline has a molecular weight of 285.44 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline is sourced from PubChem (CID 55230519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).