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

C15H29IN4S — CID 111041287

IUPAC1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-octylguanidine;hydroiodide
SMILESCCCCCCCC/N=C(\N)NCCc1csc(C)n1.I
InChIInChI=1S/C15H28N4S.HI/c1-3-4-5-6-7-8-10-17-15(16)18-11-9-14-12-20-13(2)19-14;/h12H,3-11H2,1-2H3,(H3,16,17,18);1H
InChIKeyKAFHEXFGDDRMIK-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.88
Rot. Bonds10

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

1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-octylguanidine;hydroiodide (PubChem CID 111041287) has the molecular formula C15H29IN4S and a molecular weight of 424.40 g/mol. Its IUPAC name is 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-octylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-octylguanidine;hydroiodide
PubChem CID111041287
Molecular FormulaC15H29IN4S
Molecular Weight424.40 g/mol
Exact Mass424.12
IUPAC Name1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-octylguanidine;hydroiodide
SMILESCCCCCCCC/N=C(\N)NCCc1csc(C)n1.I
InChIInChI=1S/C15H28N4S.HI/c1-3-4-5-6-7-8-10-17-15(16)18-11-9-14-12-20-13(2)19-14;/h12H,3-11H2,1-2H3,(H3,16,17,18);1H
InChIKeyKAFHEXFGDDRMIK-UHFFFAOYSA-N
XLogP3.88
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975713
2-octyl-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024681
2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine
CID 111097861
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]nonan-1-amine
CID 106045197
2-hexyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111820944
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111041298
2-hexyl-1-(2-pyridin-2-ylethyl)guanidine
CID 111023818
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-octylguanidine;hydroiodide
CID 111091189
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
1-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-octylguanidine;hydroiodide
CID 111040147
2-hexyl-1-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109394584
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-octylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-octylguanidine;hydroiodide (CID 111041287) is 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-octylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-octylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-octylguanidine;hydroiodide is CCCCCCCC/N=C(\N)NCCc1csc(C)n1.I.
What is the InChIKey of 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-octylguanidine;hydroiodide?
The InChIKey is KAFHEXFGDDRMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4S.HI/c1-3-4-5-6-7-8-10-17-15(16)18-11-9-14-12-20-13(2)19-14;/h12H,3-11H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-octylguanidine;hydroiodide?
1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-octylguanidine;hydroiodide has a molecular weight of 424.40 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-octylguanidine;hydroiodide is sourced from PubChem (CID 111041287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).