1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide

C15H21N3S — CID 79221106

IUPAC1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide
SMILES[H]/N=C(\N)C1CCN(CC2CSc3ccccc32)CC1
InChIInChI=1S/C15H21N3S/c16-15(17)11-5-7-18(8-6-11)9-12-10-19-14-4-2-1-3-13(12)14/h1-4,11-12H,5-10H2,(H3,16,17)
InChIKeyXPJMCTJFWUIJBH-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.52
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide (PubChem CID 79221106) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide
PubChem CID79221106
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide
SMILES[H]/N=C(\N)C1CCN(CC2CSc3ccccc32)CC1
InChIInChI=1S/C15H21N3S/c16-15(17)11-5-7-18(8-6-11)9-12-10-19-14-4-2-1-3-13(12)14/h1-4,11-12H,5-10H2,(H3,16,17)
InChIKeyXPJMCTJFWUIJBH-UHFFFAOYSA-N
XLogP2.52
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide (CID 79221106) is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide is [H]/N=C(\N)C1CCN(CC2CSc3ccccc32)CC1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide?
The InChIKey is XPJMCTJFWUIJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c16-15(17)11-5-7-18(8-6-11)9-12-10-19-14-4-2-1-3-13(12)14/h1-4,11-12H,5-10H2,(H3,16,17).
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide?
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide has a molecular weight of 275.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide is sourced from PubChem (CID 79221106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).