2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H18INS2 — CID 82687061

IUPAC2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(Cc1cccs1)NC1CCCc2sc(I)cc21
InChIInChI=1S/C15H18INS2/c1-10(8-11-4-3-7-18-11)17-13-5-2-6-14-12(13)9-15(16)19-14/h3-4,7,9-10,13,17H,2,5-6,8H2,1H3
InChIKeyLGAVTNCWKGEEIK-UHFFFAOYSA-N
MW403.35 g/mol
LogP5.01
Rot. Bonds4

About 2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82687061) has the molecular formula C15H18INS2 and a molecular weight of 403.35 g/mol. Its IUPAC name is 2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82687061
Molecular FormulaC15H18INS2
Molecular Weight403.35 g/mol
Exact Mass402.99
IUPAC Name2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(Cc1cccs1)NC1CCCc2sc(I)cc21
InChIInChI=1S/C15H18INS2/c1-10(8-11-4-3-7-18-11)17-13-5-2-6-14-12(13)9-15(16)19-14/h3-4,7,9-10,13,17H,2,5-6,8H2,1H3
InChIKeyLGAVTNCWKGEEIK-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82687061) is 2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(Cc1cccs1)NC1CCCc2sc(I)cc21.
What is the InChIKey of 2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is LGAVTNCWKGEEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INS2/c1-10(8-11-4-3-7-18-11)17-13-5-2-6-14-12(13)9-15(16)19-14/h3-4,7,9-10,13,17H,2,5-6,8H2,1H3.
What are the key properties of 2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 403.35 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82687061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).