1-(3-methylphenyl)-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide

C15H21IN4O2S2 — CID 119942640

IUPAC1-(3-methylphenyl)-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCN(C)S(=O)(=O)c2cccs2)c1.I
InChIInChI=1S/C15H20N4O2S2.HI/c1-12-5-3-6-13(11-12)18-15(16)17-8-9-19(2)23(20,21)14-7-4-10-22-14;/h3-7,10-11H,8-9H2,1-2H3,(H3,16,17,18);1H
InChIKeyKZERZKWJVMZDEL-UHFFFAOYSA-N
MW480.40 g/mol
LogP2.72
Rot. Bonds6

About 1-(3-methylphenyl)-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide

1-(3-methylphenyl)-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 119942640) has the molecular formula C15H21IN4O2S2 and a molecular weight of 480.40 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide
PubChem CID119942640
Molecular FormulaC15H21IN4O2S2
Molecular Weight480.40 g/mol
Exact Mass480.02
IUPAC Name1-(3-methylphenyl)-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCN(C)S(=O)(=O)c2cccs2)c1.I
InChIInChI=1S/C15H20N4O2S2.HI/c1-12-5-3-6-13(11-12)18-15(16)17-8-9-19(2)23(20,21)14-7-4-10-22-14;/h3-7,10-11H,8-9H2,1-2H3,(H3,16,17,18);1H
InChIKeyKZERZKWJVMZDEL-UHFFFAOYSA-N
XLogP2.72
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-(3-methylphenyl)-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]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

1,3-diethyl-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide
CID 86780372
2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111096387
2-[2-[butyl(methyl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111802291
3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068179
1-(3-methylphenyl)-2-(2-thiophen-2-ylpropyl)guanidine
CID 111816840
N-(3-bromophenyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 2479907
1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066442
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111066540
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
CID 111821723
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027903
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methylphenyl)-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide (CID 119942640) is 1-(3-methylphenyl)-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylphenyl)-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylphenyl)-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide is Cc1cccc(N/C(N)=N/CCN(C)S(=O)(=O)c2cccs2)c1.I.
What is the InChIKey of 1-(3-methylphenyl)-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is KZERZKWJVMZDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S2.HI/c1-12-5-3-6-13(11-12)18-15(16)17-8-9-19(2)23(20,21)14-7-4-10-22-14;/h3-7,10-11H,8-9H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 1-(3-methylphenyl)-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide?
1-(3-methylphenyl)-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 480.40 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119942640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).