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

C16H24IN5S — CID 111375821

IUPAC2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCSc1ccc(C)cc1)NCc1ccnn1C.I
InChIInChI=1S/C16H23N5S.HI/c1-13-4-6-15(7-5-13)22-11-10-18-16(17-2)19-12-14-8-9-20-21(14)3;/h4-9H,10-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyYUTUOGFYOUOBMJ-UHFFFAOYSA-N
MW445.37 g/mol
LogP2.80
Rot. Bonds6

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

2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111375821) has the molecular formula C16H24IN5S and a molecular weight of 445.37 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111375821
Molecular FormulaC16H24IN5S
Molecular Weight445.37 g/mol
Exact Mass445.08
IUPAC Name2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCSc1ccc(C)cc1)NCc1ccnn1C.I
InChIInChI=1S/C16H23N5S.HI/c1-13-4-6-15(7-5-13)22-11-10-18-16(17-2)19-12-14-8-9-20-21(14)3;/h4-9H,10-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyYUTUOGFYOUOBMJ-UHFFFAOYSA-N
XLogP2.80
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 52.80
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 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(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

2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111622603
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111129525
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416838
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956312
1-(2-cyclopropylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111604969
3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111956118
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955412
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111131653
1-(2-imidazol-1-ylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953407
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953898
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine
CID 111419587

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111375821) is 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCSc1ccc(C)cc1)NCc1ccnn1C.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is YUTUOGFYOUOBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S.HI/c1-13-4-6-15(7-5-13)22-11-10-18-16(17-2)19-12-14-8-9-20-21(14)3;/h4-9H,10-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 445.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111375821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).