1-[(2,4-dimethylphenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide

C17H25IN4S — CID 111535509

IUPAC1-[(2,4-dimethylphenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCc2ccc(C)cc2C)s1.I
InChIInChI=1S/C17H24N4S.HI/c1-5-15-10-19-16(22-15)11-21-17(18-4)20-9-14-7-6-12(2)8-13(14)3;/h6-8,10H,5,9,11H2,1-4H3,(H2,18,20,21);1H
InChIKeyXGNZHUOSPNKMRO-UHFFFAOYSA-N
MW444.39 g/mol
LogP3.81
Rot. Bonds5

About 1-[(2,4-dimethylphenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[(2,4-dimethylphenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111535509) has the molecular formula C17H25IN4S and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111535509
Molecular FormulaC17H25IN4S
Molecular Weight444.39 g/mol
Exact Mass444.08
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCc2ccc(C)cc2C)s1.I
InChIInChI=1S/C17H24N4S.HI/c1-5-15-10-19-16(22-15)11-21-17(18-4)20-9-14-7-6-12(2)8-13(14)3;/h6-8,10H,5,9,11H2,1-4H3,(H2,18,20,21);1H
InChIKeyXGNZHUOSPNKMRO-UHFFFAOYSA-N
XLogP3.81
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.81
H-Bond Donors ≤ 52
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-[(2,4-dichlorophenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111512167
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111513777
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111937740
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111535840
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
CID 111534369
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109403608
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111534012
1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111516890
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111535443
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111534917
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111515786

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111535509) is 1-[(2,4-dimethylphenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is CCc1cnc(CN/C(=N\C)NCc2ccc(C)cc2C)s1.I.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is XGNZHUOSPNKMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S.HI/c1-5-15-10-19-16(22-15)11-21-17(18-4)20-9-14-7-6-12(2)8-13(14)3;/h6-8,10H,5,9,11H2,1-4H3,(H2,18,20,21);1H.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[(2,4-dimethylphenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 444.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111535509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).