N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide

C18H28N4S — CID 111056157

IUPACN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide
SMILESCCC(C/N=C(\N)N1CCSCC1)N1CCc2ccccc2C1
InChIInChI=1S/C18H28N4S/c1-2-17(13-20-18(19)21-9-11-23-12-10-21)22-8-7-15-5-3-4-6-16(15)14-22/h3-6,17H,2,7-14H2,1H3,(H2,19,20)
InChIKeyWLZVUNSNAPANLW-UHFFFAOYSA-N
MW332.52 g/mol
LogP2.19
Rot. Bonds4

About N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide

N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide (PubChem CID 111056157) has the molecular formula C18H28N4S and a molecular weight of 332.52 g/mol. Its IUPAC name is N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide
PubChem CID111056157
Molecular FormulaC18H28N4S
Molecular Weight332.52 g/mol
Exact Mass332.20
IUPAC NameN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide
SMILESCCC(C/N=C(\N)N1CCSCC1)N1CCc2ccccc2C1
InChIInChI=1S/C18H28N4S/c1-2-17(13-20-18(19)21-9-11-23-12-10-21)22-8-7-15-5-3-4-6-16(15)14-22/h3-6,17H,2,7-14H2,1H3,(H2,19,20)
InChIKeyWLZVUNSNAPANLW-UHFFFAOYSA-N
XLogP2.19
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 52.19
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

1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide
CID 110919848
1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine
CID 99853931
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine
CID 111056121
2-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-amine
CID 16783013
N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110911923
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895761
ethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111155336
3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine
CID 86055539
N'-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanimidamide
CID 55166764
N'-(2-methoxy-2-phenylethyl)thiomorpholine-4-carboximidamide
CID 111043624
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701159
N'-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide
CID 63153322

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide (CID 111056157) is N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide is CCC(C/N=C(\N)N1CCSCC1)N1CCc2ccccc2C1.
What is the InChIKey of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide?
The InChIKey is WLZVUNSNAPANLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4S/c1-2-17(13-20-18(19)21-9-11-23-12-10-21)22-8-7-15-5-3-4-6-16(15)14-22/h3-6,17H,2,7-14H2,1H3,(H2,19,20).
What are the key properties of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide?
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide has a molecular weight of 332.52 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111056157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).