N-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C18H25IN4S — CID 111545548

IUPACN-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1csc(CC)n1)N1CCc2ccccc2C1.I
InChIInChI=1S/C18H24N4S.HI/c1-3-17-21-16(13-23-17)11-20-18(19-4-2)22-10-9-14-7-5-6-8-15(14)12-22;/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,20);1H
InChIKeyIAZKAQUQHUWTEL-UHFFFAOYSA-N
MW456.40 g/mol
LogP3.85
Rot. Bonds4

About N-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111545548) has the molecular formula C18H25IN4S and a molecular weight of 456.40 g/mol. Its IUPAC name is N-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID111545548
Molecular FormulaC18H25IN4S
Molecular Weight456.40 g/mol
Exact Mass456.08
IUPAC NameN-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1csc(CC)n1)N1CCc2ccccc2C1.I
InChIInChI=1S/C18H24N4S.HI/c1-3-17-21-16(13-23-17)11-20-18(19-4-2)22-10-9-14-7-5-6-8-15(14)12-22;/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,20);1H
InChIKeyIAZKAQUQHUWTEL-UHFFFAOYSA-N
XLogP3.85
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 53.85
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946906
N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947068
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946417
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946687
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947309
N,2-diethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485344
N-ethyl-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947645
N-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378335
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947611
N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947542
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947054
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946983

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111545548) is N-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CCN/C(=N\Cc1csc(CC)n1)N1CCc2ccccc2C1.I.
What is the InChIKey of N-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is IAZKAQUQHUWTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4S.HI/c1-3-17-21-16(13-23-17)11-20-18(19-4-2)22-10-9-14-7-5-6-8-15(14)12-22;/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 456.40 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111545548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).