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

C18H24N4S — CID 110946906

IUPACN-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCc1nc(CCN/C(=N\C)N2CCc3ccccc3C2)cs1
InChIInChI=1S/C18H24N4S/c1-3-17-21-16(13-23-17)8-10-20-18(19-2)22-11-9-14-6-4-5-7-15(14)12-22/h4-7,13H,3,8-12H2,1-2H3,(H,19,20)
InChIKeyNPFCDDWVKJDVJP-UHFFFAOYSA-N
MW328.49 g/mol
LogP2.88
Rot. Bonds4

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

N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110946906) has the molecular formula C18H24N4S and a molecular weight of 328.49 g/mol. Its IUPAC name is N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110946906
Molecular FormulaC18H24N4S
Molecular Weight328.49 g/mol
Exact Mass328.17
IUPAC NameN-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCc1nc(CCN/C(=N\C)N2CCc3ccccc3C2)cs1
InChIInChI=1S/C18H24N4S/c1-3-17-21-16(13-23-17)8-10-20-18(19-2)22-11-9-14-6-4-5-7-15(14)12-22/h4-7,13H,3,8-12H2,1-2H3,(H,19,20)
InChIKeyNPFCDDWVKJDVJP-UHFFFAOYSA-N
XLogP2.88
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 52.88
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-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111545548
N'-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946820
N'-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946819
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219059
4-ethoxy-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methylpiperidine-1-carboximidamide
CID 111959969
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749144
N-[(6-methoxy-2-pyridinyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946721
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933363
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527641
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-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947648

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110946906) is N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCc1nc(CCN/C(=N\C)N2CCc3ccccc3C2)cs1.
What is the InChIKey of N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is NPFCDDWVKJDVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4S/c1-3-17-21-16(13-23-17)8-10-20-18(19-2)22-11-9-14-6-4-5-7-15(14)12-22/h4-7,13H,3,8-12H2,1-2H3,(H,19,20).
What are the key properties of N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 328.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110946906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).