1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide

C16H28IN3S — CID 110032052

IUPAC1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
SMILESCSCCCCCC/N=C(\N)Nc1cc(C)cc(C)c1.I
InChIInChI=1S/C16H27N3S.HI/c1-13-10-14(2)12-15(11-13)19-16(17)18-8-6-4-5-7-9-20-3;/h10-12H,4-9H2,1-3H3,(H3,17,18,19);1H
InChIKeyCCGZTIJIBAHNIJ-UHFFFAOYSA-N
MW421.39 g/mol
LogP4.57
Rot. Bonds8

About 1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide (PubChem CID 110032052) has the molecular formula C16H28IN3S and a molecular weight of 421.39 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
PubChem CID110032052
Molecular FormulaC16H28IN3S
Molecular Weight421.39 g/mol
Exact Mass421.10
IUPAC Name1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
SMILESCSCCCCCC/N=C(\N)Nc1cc(C)cc(C)c1.I
InChIInChI=1S/C16H27N3S.HI/c1-13-10-14(2)12-15(11-13)19-16(17)18-8-6-4-5-7-9-20-3;/h10-12H,4-9H2,1-3H3,(H3,17,18,19);1H
InChIKeyCCGZTIJIBAHNIJ-UHFFFAOYSA-N
XLogP4.57
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine
CID 111821765
1-(3,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059744
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816505
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
CID 111086101
tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide
CID 111816209
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111093466
1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide
CID 111037157
1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine
CID 111026274
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine
CID 111816518
2-(3-cyclopentyloxypropyl)-1-(3,5-dimethylphenyl)guanidine
CID 111089975
1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111068931

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide (CID 110032052) is 1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide is CSCCCCCC/N=C(\N)Nc1cc(C)cc(C)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide?
The InChIKey is CCGZTIJIBAHNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S.HI/c1-13-10-14(2)12-15(11-13)19-16(17)18-8-6-4-5-7-9-20-3;/h10-12H,4-9H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide has a molecular weight of 421.39 g/mol, XLogP of 4.57, 8 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-(6-methylsulfanylhexyl)guanidine;hydroiodide is sourced from PubChem (CID 110032052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).