1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide

C17H22IN3OS — CID 111859728

IUPAC1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ccc(S(C)=O)cc2)c1.I
InChIInChI=1S/C17H21N3OS.HI/c1-12-8-13(2)10-15(9-12)20-17(18)19-11-14-4-6-16(7-5-14)22(3)21;/h4-10H,11H2,1-3H3,(H3,18,19,20);1H
InChIKeyGYFICOFUMZPGLN-UHFFFAOYSA-N
MW443.35 g/mol
LogP3.59
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111859728) has the molecular formula C17H22IN3OS and a molecular weight of 443.35 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
PubChem CID111859728
Molecular FormulaC17H22IN3OS
Molecular Weight443.35 g/mol
Exact Mass443.05
IUPAC Name1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ccc(S(C)=O)cc2)c1.I
InChIInChI=1S/C17H21N3OS.HI/c1-12-8-13(2)10-15(9-12)20-17(18)19-11-14-4-6-16(7-5-14)22(3)21;/h4-10H,11H2,1-3H3,(H3,18,19,20);1H
InChIKeyGYFICOFUMZPGLN-UHFFFAOYSA-N
XLogP3.59
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.59
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

2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111022755
1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111042013
4-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111048475
1-(3,5-dimethylphenyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 75424535
1-(3,5-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095707
1-(3,5-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035308
1-(3,5-dimethylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047229
1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
CID 111859704
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3,5-dimethylphenyl)guanidine
CID 111071214
1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine
CID 111859665
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111810517
1-(3,5-dimethylphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804275

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide (CID 111859728) is 1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/Cc2ccc(S(C)=O)cc2)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is GYFICOFUMZPGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS.HI/c1-12-8-13(2)10-15(9-12)20-17(18)19-11-14-4-6-16(7-5-14)22(3)21;/h4-10H,11H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 443.35 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111859728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).