N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C16H24N4O2S — CID 110946932

IUPACN-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCCN1CCCS1(=O)=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H24N4O2S/c1-17-16(18-8-11-20-9-4-12-23(20,21)22)19-10-7-14-5-2-3-6-15(14)13-19/h2-3,5-6H,4,7-13H2,1H3,(H,17,18)
InChIKeyNGUUEFIBJQCYMS-UHFFFAOYSA-N
MW336.46 g/mol
LogP0.66
Rot. Bonds3

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

N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110946932) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110946932
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC NameN-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCCN1CCCS1(=O)=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H24N4O2S/c1-17-16(18-8-11-20-9-4-12-23(20,21)22)19-10-7-14-5-2-3-6-15(14)13-19/h2-3,5-6H,4,7-13H2,1H3,(H,17,18)
InChIKeyNGUUEFIBJQCYMS-UHFFFAOYSA-N
XLogP0.66
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 50.66
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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Related Compounds

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947468
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946940
N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947191
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'-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946820
N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110946707
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-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432775
N'-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946819
3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110946784

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110946932) is N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is C/N=C(\NCCN1CCCS1(=O)=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is NGUUEFIBJQCYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-17-16(18-8-11-20-9-4-12-23(20,21)22)19-10-7-14-5-2-3-6-15(14)13-19/h2-3,5-6H,4,7-13H2,1H3,(H,17,18).
What are the key properties of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 336.46 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110946932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).