N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C14H22IN3S — CID 110947191

IUPACN'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCSC)N1CCc2ccccc2C1.I
InChIInChI=1S/C14H21N3S.HI/c1-15-14(16-8-10-18-2)17-9-7-12-5-3-4-6-13(12)11-17;/h3-6H,7-11H2,1-2H3,(H,15,16);1H
InChIKeyXWSCWJYGWSONEQ-UHFFFAOYSA-N
MW391.32 g/mol
LogP2.60
Rot. Bonds3

About N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 110947191) has the molecular formula C14H22IN3S and a molecular weight of 391.32 g/mol. Its IUPAC name is N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID110947191
Molecular FormulaC14H22IN3S
Molecular Weight391.32 g/mol
Exact Mass391.06
IUPAC NameN'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCSC)N1CCc2ccccc2C1.I
InChIInChI=1S/C14H21N3S.HI/c1-15-14(16-8-10-18-2)17-9-7-12-5-3-4-6-13(12)11-17;/h3-6H,7-11H2,1-2H3,(H,15,16);1H
InChIKeyXWSCWJYGWSONEQ-UHFFFAOYSA-N
XLogP2.60
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxypropyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947012
N-[3-(methanesulfonamido)propyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946804
N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110946707
N-(4-ethoxybutyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946627
N'-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946819
N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947648
N'-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946820
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947468
N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947319
N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 119115512
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946559
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946940

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 110947191) is N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCCSC)N1CCc2ccccc2C1.I.
What is the InChIKey of N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is XWSCWJYGWSONEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S.HI/c1-15-14(16-8-10-18-2)17-9-7-12-5-3-4-6-13(12)11-17;/h3-6H,7-11H2,1-2H3,(H,15,16);1H.
What are the key properties of N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 391.32 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 110947191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).