1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C18H28IN5S — CID 111954812

IUPAC1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCCSCc1ccc(C)cc1.I
InChIInChI=1S/C18H27N5S.HI/c1-4-19-18(21-13-17-9-10-22-23(17)3)20-11-12-24-14-16-7-5-15(2)6-8-16;/h5-10H,4,11-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyQONATJLWHVHFSM-UHFFFAOYSA-N
MW473.43 g/mol
LogP3.34
Rot. Bonds8

About 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111954812) has the molecular formula C18H28IN5S and a molecular weight of 473.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111954812
Molecular FormulaC18H28IN5S
Molecular Weight473.43 g/mol
Exact Mass473.11
IUPAC Name1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCCSCc1ccc(C)cc1.I
InChIInChI=1S/C18H27N5S.HI/c1-4-19-18(21-13-17-9-10-22-23(17)3)20-11-12-24-14-16-7-5-15(2)6-8-16;/h5-10H,4,11-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyQONATJLWHVHFSM-UHFFFAOYSA-N
XLogP3.34
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]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-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345102
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905588
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954772
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine
CID 109429925
1-(3,3-dimethylbutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111878138
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954310
1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955117
methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111954330
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981664
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956450

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111954812) is 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCCSCc1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is QONATJLWHVHFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5S.HI/c1-4-19-18(21-13-17-9-10-22-23(17)3)20-11-12-24-14-16-7-5-15(2)6-8-16;/h5-10H,4,11-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 473.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111954812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).