2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide

C19H27IN4OS — CID 111524281

IUPAC2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C)s1)NCC1CCCOC1c1ccccc1.I
InChIInChI=1S/C19H26N4OS.HI/c1-14-11-21-17(25-14)13-23-19(20-2)22-12-16-9-6-10-24-18(16)15-7-4-3-5-8-15;/h3-5,7-8,11,16,18H,6,9-10,12-13H2,1-2H3,(H2,20,22,23);1H
InChIKeyCJYWYRWCGKQVKI-UHFFFAOYSA-N
MW486.42 g/mol
LogP3.90
Rot. Bonds5

About 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111524281) has the molecular formula C19H27IN4OS and a molecular weight of 486.42 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111524281
Molecular FormulaC19H27IN4OS
Molecular Weight486.42 g/mol
Exact Mass486.10
IUPAC Name2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C)s1)NCC1CCCOC1c1ccccc1.I
InChIInChI=1S/C19H26N4OS.HI/c1-14-11-21-17(25-14)13-23-19(20-2)22-12-16-9-6-10-24-18(16)15-7-4-3-5-8-15;/h3-5,7-8,11,16,18H,6,9-10,12-13H2,1-2H3,(H2,20,22,23);1H
InChIKeyCJYWYRWCGKQVKI-UHFFFAOYSA-N
XLogP3.90
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 53.90
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111956986
1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110967240
2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111128238
2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110979391
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620849
1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523323
2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111414950
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 109410468
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620244
1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111944560
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111525031
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111519278

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (CID 111524281) is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncc(C)s1)NCC1CCCOC1c1ccccc1.I.
What is the InChIKey of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is CJYWYRWCGKQVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.HI/c1-14-11-21-17(25-14)13-23-19(20-2)22-12-16-9-6-10-24-18(16)15-7-4-3-5-8-15;/h3-5,7-8,11,16,18H,6,9-10,12-13H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 486.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111524281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).