N'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride

C15H19Cl2N3S — CID 67644715

IUPACN'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\c1ccc2c(c1)CCCCN2)c1cccs1
InChIInChI=1S/C15H17N3S.2ClH/c16-15(14-5-3-9-19-14)18-12-6-7-13-11(10-12)4-1-2-8-17-13;;/h3,5-7,9-10,17H,1-2,4,8H2,(H2,16,18);2*1H
InChIKeyJIUNBMZOSZJBQY-UHFFFAOYSA-N
MW344.31 g/mol
LogP4.38
Rot. Bonds2

About N'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride

N'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride (PubChem CID 67644715) has the molecular formula C15H19Cl2N3S and a molecular weight of 344.31 g/mol. Its IUPAC name is N'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride
PubChem CID67644715
Molecular FormulaC15H19Cl2N3S
Molecular Weight344.31 g/mol
Exact Mass343.07
IUPAC NameN'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\c1ccc2c(c1)CCCCN2)c1cccs1
InChIInChI=1S/C15H17N3S.2ClH/c16-15(14-5-3-9-19-14)18-12-6-7-13-11(10-12)4-1-2-8-17-13;;/h3,5-7,9-10,17H,1-2,4,8H2,(H2,16,18);2*1H
InChIKeyJIUNBMZOSZJBQY-UHFFFAOYSA-N
XLogP4.38
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 54.38
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 N'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride (CID 67644715) is N'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride is Cl.Cl.N/C(=N\c1ccc2c(c1)CCCCN2)c1cccs1.
What is the InChIKey of N'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is JIUNBMZOSZJBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S.2ClH/c16-15(14-5-3-9-19-14)18-12-6-7-13-11(10-12)4-1-2-8-17-13;;/h3,5-7,9-10,17H,1-2,4,8H2,(H2,16,18);2*1H.
What are the key properties of N'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride?
N'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 344.31 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 67644715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).