N'-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide

C21H21N3S — CID 23298450

IUPACN'-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CN(Cc1ccccc1)CC2)c1cccs1
InChIInChI=1S/C21H21N3S/c22-21(20-7-4-12-25-20)23-19-9-8-17-10-11-24(15-18(17)13-19)14-16-5-2-1-3-6-16/h1-9,12-13H,10-11,14-15H2,(H2,22,23)
InChIKeyHRRRBYAOHBLDFF-UHFFFAOYSA-N
MW347.49 g/mol
LogP4.34
Rot. Bonds4

About N'-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide

N'-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide (PubChem CID 23298450) has the molecular formula C21H21N3S and a molecular weight of 347.49 g/mol. Its IUPAC name is N'-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide
PubChem CID23298450
Molecular FormulaC21H21N3S
Molecular Weight347.49 g/mol
Exact Mass347.15
IUPAC NameN'-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CN(Cc1ccccc1)CC2)c1cccs1
InChIInChI=1S/C21H21N3S/c22-21(20-7-4-12-25-20)23-19-9-8-17-10-11-24(15-18(17)13-19)14-16-5-2-1-3-6-16/h1-9,12-13H,10-11,14-15H2,(H2,22,23)
InChIKeyHRRRBYAOHBLDFF-UHFFFAOYSA-N
XLogP4.34
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
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 N'-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide?
The IUPAC name of N'-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide (CID 23298450) is N'-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide.
What is the SMILES notation for N'-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide?
The canonical SMILES for N'-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide is N/C(=N\c1ccc2c(c1)CN(Cc1ccccc1)CC2)c1cccs1.
What is the InChIKey of N'-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide?
The InChIKey is HRRRBYAOHBLDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S/c22-21(20-7-4-12-25-20)23-19-9-8-17-10-11-24(15-18(17)13-19)14-16-5-2-1-3-6-16/h1-9,12-13H,10-11,14-15H2,(H2,22,23).
What are the key properties of N'-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide?
N'-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide has a molecular weight of 347.49 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide is sourced from PubChem (CID 23298450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).