1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C21H30IN5OS — CID 111299306

IUPAC1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccnc1N1CCOCC1)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C21H29N5OS.HI/c1-22-21(25(2)16-17-6-8-19(28-3)9-7-17)24-15-18-5-4-10-23-20(18)26-11-13-27-14-12-26;/h4-10H,11-16H2,1-3H3,(H,22,24);1H
InChIKeySLGJLAMMELMLKL-UHFFFAOYSA-N
MW527.48 g/mol
LogP3.47
Rot. Bonds6

About 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111299306) has the molecular formula C21H30IN5OS and a molecular weight of 527.48 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111299306
Molecular FormulaC21H30IN5OS
Molecular Weight527.48 g/mol
Exact Mass527.12
IUPAC Name1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccnc1N1CCOCC1)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C21H29N5OS.HI/c1-22-21(25(2)16-17-6-8-19(28-3)9-7-17)24-15-18-5-4-10-23-20(18)26-11-13-27-14-12-26;/h4-10H,11-16H2,1-3H3,(H,22,24);1H
InChIKeySLGJLAMMELMLKL-UHFFFAOYSA-N
XLogP3.47
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111299012
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111289599
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111288684
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111299402
3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300022
1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111298819
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111230148
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(6-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119131545
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111287453
1-[3-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111285593
3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 119132066
1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299216

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111299306) is 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccnc1N1CCOCC1)N(C)Cc1ccc(SC)cc1.I.
What is the InChIKey of 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is SLGJLAMMELMLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS.HI/c1-22-21(25(2)16-17-6-8-19(28-3)9-7-17)24-15-18-5-4-10-23-20(18)26-11-13-27-14-12-26;/h4-10H,11-16H2,1-3H3,(H,22,24);1H.
What are the key properties of 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 527.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111299306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).