1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C18H30IN3S — CID 111530124

IUPAC1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(C)cc1C)NC1CCC(SC)C1.I
InChIInChI=1S/C18H29N3S.HI/c1-13-5-6-15(14(2)11-13)9-10-20-18(19-3)21-16-7-8-17(12-16)22-4;/h5-6,11,16-17H,7-10,12H2,1-4H3,(H2,19,20,21);1H
InChIKeyZSZNVSXKXYKFID-UHFFFAOYSA-N
MW447.43 g/mol
LogP3.91
Rot. Bonds5

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

1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111530124) has the molecular formula C18H30IN3S and a molecular weight of 447.43 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111530124
Molecular FormulaC18H30IN3S
Molecular Weight447.43 g/mol
Exact Mass447.12
IUPAC Name1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(C)cc1C)NC1CCC(SC)C1.I
InChIInChI=1S/C18H29N3S.HI/c1-13-5-6-15(14(2)11-13)9-10-20-18(19-3)21-16-7-8-17(12-16)22-4;/h5-6,11,16-17H,7-10,12H2,1-4H3,(H2,19,20,21);1H
InChIKeyZSZNVSXKXYKFID-UHFFFAOYSA-N
XLogP3.91
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 53.91
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-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530798
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529133
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529102
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530055
1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914845
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111529894
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111527920
1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406376
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529032
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528756
1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528808
1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110957079

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111530124) is 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is C/N=C(\NCCc1ccc(C)cc1C)NC1CCC(SC)C1.I.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is ZSZNVSXKXYKFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3S.HI/c1-13-5-6-15(14(2)11-13)9-10-20-18(19-3)21-16-7-8-17(12-16)22-4;/h5-6,11,16-17H,7-10,12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 447.43 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111530124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).