1,2-dimethyl-3-[(2-phenylsulfanylphenyl)methyl]guanidine;hydroiodide

C16H20IN3S — CID 111108902

IUPAC1,2-dimethyl-3-[(2-phenylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NCc1ccccc1Sc1ccccc1.I
InChIInChI=1S/C16H19N3S.HI/c1-17-16(18-2)19-12-13-8-6-7-11-15(13)20-14-9-4-3-5-10-14;/h3-11H,12H2,1-2H3,(H2,17,18,19);1H
InChIKeyOUNAUNGJKAFWEH-UHFFFAOYSA-N
MW413.33 g/mol
LogP3.75
Rot. Bonds4

About 1,2-dimethyl-3-[(2-phenylsulfanylphenyl)methyl]guanidine;hydroiodide

1,2-dimethyl-3-[(2-phenylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111108902) has the molecular formula C16H20IN3S and a molecular weight of 413.33 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(2-phenylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[(2-phenylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID111108902
Molecular FormulaC16H20IN3S
Molecular Weight413.33 g/mol
Exact Mass413.04
IUPAC Name1,2-dimethyl-3-[(2-phenylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NCc1ccccc1Sc1ccccc1.I
InChIInChI=1S/C16H19N3S.HI/c1-17-16(18-2)19-12-13-8-6-7-11-15(13)20-14-9-4-3-5-10-14;/h3-11H,12H2,1-2H3,(H2,17,18,19);1H
InChIKeyOUNAUNGJKAFWEH-UHFFFAOYSA-N
XLogP3.75
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine
CID 86777132
1,2-dimethyl-3-(naphthalen-1-ylmethyl)guanidine
CID 3028482
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110914553
1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide
CID 111107616
1,2-dimethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110914901
1,2-dimethyl-3-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 86779695
1-[(1-ethyl-2-oxo-3-pyridinyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 120605821
1-[(2,4-dichlorophenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893037
1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110953529
1,2-dimethyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 110918471
2-methyl-1-[(2-nitrophenyl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677371
1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine
CID 111112058

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(2-phenylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[(2-phenylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 111108902) is 1,2-dimethyl-3-[(2-phenylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[(2-phenylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[(2-phenylsulfanylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NC)NCc1ccccc1Sc1ccccc1.I.
What is the InChIKey of 1,2-dimethyl-3-[(2-phenylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is OUNAUNGJKAFWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S.HI/c1-17-16(18-2)19-12-13-8-6-7-11-15(13)20-14-9-4-3-5-10-14;/h3-11H,12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1,2-dimethyl-3-[(2-phenylsulfanylphenyl)methyl]guanidine;hydroiodide?
1,2-dimethyl-3-[(2-phenylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 413.33 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(2-phenylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111108902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).