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

C15H29IN4S — CID 110965609

IUPAC1-tert-butyl-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nc(CC)c(C)s1)NC(C)(C)C.I
InChIInChI=1S/C15H28N4S.HI/c1-7-12-11(3)20-13(18-12)9-10-17-14(16-8-2)19-15(4,5)6;/h7-10H2,1-6H3,(H2,16,17,19);1H
InChIKeyQLHZPNPUACMNPJ-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.53
Rot. Bonds5

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

1-tert-butyl-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110965609) has the molecular formula C15H29IN4S and a molecular weight of 424.40 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
PubChem CID110965609
Molecular FormulaC15H29IN4S
Molecular Weight424.40 g/mol
Exact Mass424.12
IUPAC Name1-tert-butyl-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nc(CC)c(C)s1)NC(C)(C)C.I
InChIInChI=1S/C15H28N4S.HI/c1-7-12-11(3)20-13(18-12)9-10-17-14(16-8-2)19-15(4,5)6;/h7-10H2,1-6H3,(H2,16,17,19);1H
InChIKeyQLHZPNPUACMNPJ-UHFFFAOYSA-N
XLogP3.53
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.53
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-tert-butyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110965607
1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933856
1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189575
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611727
1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362649
N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955839
1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915652
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402097
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257866
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655132
N,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009762
1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460211

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (CID 110965609) is 1-tert-butyl-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nc(CC)c(C)s1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is QLHZPNPUACMNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4S.HI/c1-7-12-11(3)20-13(18-12)9-10-17-14(16-8-2)19-15(4,5)6;/h7-10H2,1-6H3,(H2,16,17,19);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 424.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110965609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).