1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide

C19H29IN4S — CID 111534369

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCC(C)(C)c2ccccc2C)s1.I
InChIInChI=1S/C19H28N4S.HI/c1-6-15-11-21-17(24-15)12-22-18(20-5)23-13-19(3,4)16-10-8-7-9-14(16)2;/h7-11H,6,12-13H2,1-5H3,(H2,20,22,23);1H
InChIKeyLBYUJZVIGFJYFL-UHFFFAOYSA-N
MW472.44 g/mol
LogP4.27
Rot. Bonds6

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111534369) has the molecular formula C19H29IN4S and a molecular weight of 472.44 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
PubChem CID111534369
Molecular FormulaC19H29IN4S
Molecular Weight472.44 g/mol
Exact Mass472.12
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCC(C)(C)c2ccccc2C)s1.I
InChIInChI=1S/C19H28N4S.HI/c1-6-15-11-21-17(24-15)12-22-18(20-5)23-13-19(3,4)16-10-8-7-9-14(16)2;/h7-11H,6,12-13H2,1-5H3,(H2,20,22,23);1H
InChIKeyLBYUJZVIGFJYFL-UHFFFAOYSA-N
XLogP4.27
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.27
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-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111515786
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968678
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111534709
1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111516890
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]-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-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111535509
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111509984
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259451
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111534641
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111535443

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide (CID 111534369) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide is CCc1cnc(CN/C(=N\C)NCC(C)(C)c2ccccc2C)s1.I.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is LBYUJZVIGFJYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S.HI/c1-6-15-11-21-17(24-15)12-22-18(20-5)23-13-19(3,4)16-10-8-7-9-14(16)2;/h7-11H,6,12-13H2,1-5H3,(H2,20,22,23);1H.
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 472.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111534369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).