1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

C18H21N5S — CID 111932762

IUPAC1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)NCc1nccc2ccccc12
InChIInChI=1S/C18H21N5S/c1-13-23-15(12-24-13)8-10-21-18(19-2)22-11-17-16-6-4-3-5-14(16)7-9-20-17/h3-7,9,12H,8,10-11H2,1-2H3,(H2,19,21,22)
InChIKeyWTKQFSPSDADEBY-UHFFFAOYSA-N
MW339.47 g/mol
LogP2.91
Rot. Bonds5

About 1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111932762) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is 1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111932762
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC Name1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)NCc1nccc2ccccc12
InChIInChI=1S/C18H21N5S/c1-13-23-15(12-24-13)8-10-21-18(19-2)22-11-17-16-6-4-3-5-14(16)7-9-20-17/h3-7,9,12H,8,10-11H2,1-2H3,(H2,19,21,22)
InChIKeyWTKQFSPSDADEBY-UHFFFAOYSA-N
XLogP2.91
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-naphthalen-1-ylethyl)guanidine
CID 111934353
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111359781
3-(isoquinolin-1-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 91646285
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968725
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111175145
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111933302
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933684
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932969
1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 75532621
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934519
1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 111395141
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555719

Frequently Asked Questions

What is the IUPAC name of 1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111932762) is 1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1csc(C)n1)NCc1nccc2ccccc12.
What is the InChIKey of 1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is WTKQFSPSDADEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S/c1-13-23-15(12-24-13)8-10-21-18(19-2)22-11-17-16-6-4-3-5-14(16)7-9-20-17/h3-7,9,12H,8,10-11H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 339.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111932762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).