2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

C15H24IN3S — CID 111901090

IUPAC2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N\C)NCc1cccc(C)c1.I
InChIInChI=1S/C15H23N3S.HI/c1-4-9-19-10-8-17-15(16-3)18-12-14-7-5-6-13(2)11-14;/h4-7,11H,1,8-10,12H2,2-3H3,(H2,16,17,18);1H
InChIKeyDYYUKCYXSKFWAL-UHFFFAOYSA-N
MW405.35 g/mol
LogP3.20
Rot. Bonds7

About 2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111901090) has the molecular formula C15H24IN3S and a molecular weight of 405.35 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
PubChem CID111901090
Molecular FormulaC15H24IN3S
Molecular Weight405.35 g/mol
Exact Mass405.07
IUPAC Name2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N\C)NCc1cccc(C)c1.I
InChIInChI=1S/C15H23N3S.HI/c1-4-9-19-10-8-17-15(16-3)18-12-14-7-5-6-13(2)11-14;/h4-7,11H,1,8-10,12H2,2-3H3,(H2,16,17,18);1H
InChIKeyDYYUKCYXSKFWAL-UHFFFAOYSA-N
XLogP3.20
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 53.20
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267383
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111226213
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111226214
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111844851
2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627178
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111175071
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111877635
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899620
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111355284
2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111899624
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111170626

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (CID 111901090) is 2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is C=CCSCCN/C(=N\C)NCc1cccc(C)c1.I.
What is the InChIKey of 2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is DYYUKCYXSKFWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S.HI/c1-4-9-19-10-8-17-15(16-3)18-12-14-7-5-6-13(2)11-14;/h4-7,11H,1,8-10,12H2,2-3H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 405.35 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111901090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).