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

C15H29IN4O2S — CID 111534395

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N/C)NCCCCOCCOC)s1.I
InChIInChI=1S/C15H28N4O2S.HI/c1-4-13-11-18-14(22-13)12-19-15(16-2)17-7-5-6-8-21-10-9-20-3;/h11H,4-10,12H2,1-3H3,(H2,16,17,19);1H
InChIKeyJPZUZYJJXVBZOP-UHFFFAOYSA-N
MW456.39 g/mol
LogP2.43
Rot. Bonds11

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

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide (PubChem CID 111534395) has the molecular formula C15H29IN4O2S and a molecular weight of 456.39 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
PubChem CID111534395
Molecular FormulaC15H29IN4O2S
Molecular Weight456.39 g/mol
Exact Mass456.11
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N/C)NCCCCOCCOC)s1.I
InChIInChI=1S/C15H28N4O2S.HI/c1-4-13-11-18-14(22-13)12-19-15(16-2)17-7-5-6-8-21-10-9-20-3;/h11H,4-10,12H2,1-3H3,(H2,16,17,19);1H
InChIKeyJPZUZYJJXVBZOP-UHFFFAOYSA-N
XLogP2.43
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(cyclopropylmethoxy)propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111518988
1-(2-ethoxyethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534482
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111534887
1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524717
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111534886
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111509984
1-(4-ethoxybutyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522288
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111533442
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 111534562
1-[3-(4-chlorophenyl)propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111535974
N-[3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111535702

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide (CID 111534395) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide is CCc1cnc(CN/C(=N/C)NCCCCOCCOC)s1.I.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide?
The InChIKey is JPZUZYJJXVBZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2S.HI/c1-4-13-11-18-14(22-13)12-19-15(16-2)17-7-5-6-8-21-10-9-20-3;/h11H,4-10,12H2,1-3H3,(H2,16,17,19);1H.
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide has a molecular weight of 456.39 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111534395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).