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

C17H28IN3OS — CID 111513285

IUPAC2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1)NCC1(SC)CCOCC1.I
InChIInChI=1S/C17H27N3OS.HI/c1-14-4-6-15(7-5-14)12-19-16(18-2)20-13-17(22-3)8-10-21-11-9-17;/h4-7H,8-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyDSGFVZLXSUUIHO-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.19
Rot. Bonds5

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

2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111513285) has the molecular formula C17H28IN3OS and a molecular weight of 449.40 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111513285
Molecular FormulaC17H28IN3OS
Molecular Weight449.40 g/mol
Exact Mass449.10
IUPAC Name2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1)NCC1(SC)CCOCC1.I
InChIInChI=1S/C17H27N3OS.HI/c1-14-4-6-15(7-5-14)12-19-16(18-2)20-13-17(22-3)8-10-21-11-9-17;/h4-7H,8-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyDSGFVZLXSUUIHO-UHFFFAOYSA-N
XLogP3.19
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.19
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-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111829453
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111520942
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111493971
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111518197
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111689985
1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690123
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515790
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111511485
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111515791
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine
CID 111510472
2-methyl-1-(4-methylpentyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690159
1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111492012

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111513285) is 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C)cc1)NCC1(SC)CCOCC1.I.
What is the InChIKey of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is DSGFVZLXSUUIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.HI/c1-14-4-6-15(7-5-14)12-19-16(18-2)20-13-17(22-3)8-10-21-11-9-17;/h4-7H,8-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 449.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111513285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).