2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

C18H30IN3OS — CID 111515790

IUPAC2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(SC)CCOCC1)NC(C)c1ccccc1C.I
InChIInChI=1S/C18H29N3OS.HI/c1-14-7-5-6-8-16(14)15(2)21-17(19-3)20-13-18(23-4)9-11-22-12-10-18;/h5-8,15H,9-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyBSTHWEUVCSNEKG-UHFFFAOYSA-N
MW463.43 g/mol
LogP3.75
Rot. Bonds5

About 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111515790) has the molecular formula C18H30IN3OS and a molecular weight of 463.43 g/mol. Its IUPAC name is 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111515790
Molecular FormulaC18H30IN3OS
Molecular Weight463.43 g/mol
Exact Mass463.12
IUPAC Name2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(SC)CCOCC1)NC(C)c1ccccc1C.I
InChIInChI=1S/C18H29N3OS.HI/c1-14-7-5-6-8-16(14)15(2)21-17(19-3)20-13-18(23-4)9-11-22-12-10-18;/h5-8,15H,9-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyBSTHWEUVCSNEKG-UHFFFAOYSA-N
XLogP3.75
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(4-Fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
CID 71990752
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
CID 97581401
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
CID 97581402
1-[[4-(Dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109444749
1-(4-Ethoxybutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109445745
1-(4-Ethoxybutyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446391
4-[1-(2,4-difluorophenyl)propyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
CID 109544936
1-Ethyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 109583441
1-[(4-Ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylguanidine
CID 109583839
1-Ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine
CID 109583841
1-[2-(4-Fluoro-2-methylphenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 109584395
1-Ethyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 109585223

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111515790) is 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1(SC)CCOCC1)NC(C)c1ccccc1C.I.
What is the InChIKey of 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is BSTHWEUVCSNEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS.HI/c1-14-7-5-6-8-16(14)15(2)21-17(19-3)20-13-18(23-4)9-11-22-12-10-18;/h5-8,15H,9-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 463.43 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111515790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).