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

C15H29IN4S — CID 111511211

IUPAC1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1ncc(CC)s1)NCC.I
InChIInChI=1S/C15H28N4S.HI/c1-4-7-8-9-10-17-15(16-6-3)19-12-14-18-11-13(5-2)20-14;/h11H,4-10,12H2,1-3H3,(H2,16,17,19);1H
InChIKeyLWXOUCNLJJNTHU-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.96
Rot. Bonds9

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

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide (PubChem CID 111511211) has the molecular formula C15H29IN4S and a molecular weight of 424.40 g/mol. Its IUPAC name is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide
PubChem CID111511211
Molecular FormulaC15H29IN4S
Molecular Weight424.40 g/mol
Exact Mass424.12
IUPAC Name1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1ncc(CC)s1)NCC.I
InChIInChI=1S/C15H28N4S.HI/c1-4-7-8-9-10-17-15(16-6-3)19-12-14-18-11-13(5-2)20-14;/h11H,4-10,12H2,1-3H3,(H2,16,17,19);1H
InChIKeyLWXOUCNLJJNTHU-UHFFFAOYSA-N
XLogP3.96
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.96
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

1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111512812
1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111534762
2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine
CID 111822130
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985408
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111511692
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111535390
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111531292
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111534356
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111535531
1-butyl-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111151239
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111534448
1-cyclopropyl-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111495600

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide (CID 111511211) is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide is CCCCCCN/C(=N/Cc1ncc(CC)s1)NCC.I.
What is the InChIKey of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide?
The InChIKey is LWXOUCNLJJNTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4S.HI/c1-4-7-8-9-10-17-15(16-6-3)19-12-14-18-11-13(5-2)20-14;/h11H,4-10,12H2,1-3H3,(H2,16,17,19);1H.
What are the key properties of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide?
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide has a molecular weight of 424.40 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide is sourced from PubChem (CID 111511211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).