N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C20H25FN4S — CID 134099407

IUPACN'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESNCCSCC/N=C(/Nc1cccc(F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H25FN4S/c21-18-6-3-7-19(14-18)24-20(23-10-13-26-12-9-22)25-11-8-16-4-1-2-5-17(16)15-25/h1-7,14H,8-13,15,22H2,(H,23,24)
InChIKeyDPSFKPWAGTXJBG-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.34
Rot. Bonds6

About N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 134099407) has the molecular formula C20H25FN4S and a molecular weight of 372.51 g/mol. Its IUPAC name is N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID134099407
Molecular FormulaC20H25FN4S
Molecular Weight372.51 g/mol
Exact Mass372.18
IUPAC NameN'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESNCCSCC/N=C(/Nc1cccc(F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H25FN4S/c21-18-6-3-7-19(14-18)24-20(23-10-13-26-12-9-22)25-11-8-16-4-1-2-5-17(16)15-25/h1-7,14H,8-13,15,22H2,(H,23,24)
InChIKeyDPSFKPWAGTXJBG-UHFFFAOYSA-N
XLogP3.34
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-(3-acetylphenyl)-N'-[2-(2-aminoethylsulfanyl)ethyl]-4-methylpiperazine-1-carboximidamide
CID 134111392
2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110946849
2-(2-aminoethylsulfanyl)-N-(3-fluorophenyl)acetamide
CID 24706980
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one
CID 109024492
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 109137554
N'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134091999
(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66653977
N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134091697
N-amino-N'-propyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 116512846
N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 110947378
N'-(3-amino-2,2-dimethylpropyl)-N-(3-fluorophenyl)morpholine-4-carboximidamide
CID 134121985
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111055512

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 134099407) is N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is NCCSCC/N=C(/Nc1cccc(F)c1)N1CCc2ccccc2C1.
What is the InChIKey of N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is DPSFKPWAGTXJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4S/c21-18-6-3-7-19(14-18)24-20(23-10-13-26-12-9-22)25-11-8-16-4-1-2-5-17(16)15-25/h1-7,14H,8-13,15,22H2,(H,23,24).
What are the key properties of N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 372.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 134099407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).