1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

C17H25IN4S — CID 111282882

IUPAC1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCc1ccc(CN(C)/C(=N/C)NCc2scnc2C)cc1.I
InChIInChI=1S/C17H24N4S.HI/c1-5-14-6-8-15(9-7-14)11-21(4)17(18-3)19-10-16-13(2)20-12-22-16;/h6-9,12H,5,10-11H2,1-4H3,(H,18,19);1H
InChIKeyKUAXGMCDYRSOPL-UHFFFAOYSA-N
MW444.39 g/mol
LogP3.84
Rot. Bonds5

About 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111282882) has the molecular formula C17H25IN4S and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111282882
Molecular FormulaC17H25IN4S
Molecular Weight444.39 g/mol
Exact Mass444.08
IUPAC Name1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCc1ccc(CN(C)/C(=N/C)NCc2scnc2C)cc1.I
InChIInChI=1S/C17H24N4S.HI/c1-5-14-6-8-15(9-7-14)11-21(4)17(18-3)19-10-16-13(2)20-12-22-16;/h6-9,12H,5,10-11H2,1-4H3,(H,18,19);1H
InChIKeyKUAXGMCDYRSOPL-UHFFFAOYSA-N
XLogP3.84
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111282883
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111306074
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111281214
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111275454
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111283320
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119132067
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111275486
1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111635248
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine
CID 119131520
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 63284109
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111283136
N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111299283

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 111282882) is 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is CCc1ccc(CN(C)/C(=N/C)NCc2scnc2C)cc1.I.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is KUAXGMCDYRSOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S.HI/c1-5-14-6-8-15(9-7-14)11-21(4)17(18-3)19-10-16-13(2)20-12-22-16;/h6-9,12H,5,10-11H2,1-4H3,(H,18,19);1H.
What are the key properties of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 444.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111282882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).