1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide

C15H22IN5S — CID 111535840

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCc2cccc(C)n2)s1.I
InChIInChI=1S/C15H21N5S.HI/c1-4-13-9-17-14(21-13)10-19-15(16-3)18-8-12-7-5-6-11(2)20-12;/h5-7,9H,4,8,10H2,1-3H3,(H2,16,18,19);1H
InChIKeyGFQBHMPJXNJXJM-UHFFFAOYSA-N
MW431.35 g/mol
LogP2.89
Rot. Bonds5

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111535840) has the molecular formula C15H22IN5S and a molecular weight of 431.35 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111535840
Molecular FormulaC15H22IN5S
Molecular Weight431.35 g/mol
Exact Mass431.06
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCc2cccc(C)n2)s1.I
InChIInChI=1S/C15H21N5S.HI/c1-4-13-9-17-14(21-13)10-19-15(16-3)18-8-12-7-5-6-11(2)20-12;/h5-7,9H,4,8,10H2,1-3H3,(H2,16,18,19);1H
InChIKeyGFQBHMPJXNJXJM-UHFFFAOYSA-N
XLogP2.89
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111533283
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111534050
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 109403604
3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111535305
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-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111516890
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-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
CID 111534369
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-(2-phenoxyethyl)guanidine;hydroiodide
CID 111509984
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-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (CID 111535840) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is CCc1cnc(CN/C(=N\C)NCc2cccc(C)n2)s1.I.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is GFQBHMPJXNJXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S.HI/c1-4-13-9-17-14(21-13)10-19-15(16-3)18-8-12-7-5-6-11(2)20-12;/h5-7,9H,4,8,10H2,1-3H3,(H2,16,18,19);1H.
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 431.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111535840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).