1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C17H25IN4S — CID 111806909

IUPAC1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCc1nc(C/N=C(\N)Nc2c(CC)cccc2CC)cs1.I
InChIInChI=1S/C17H24N4S.HI/c1-4-12-8-7-9-13(5-2)16(12)21-17(18)19-10-14-11-22-15(6-3)20-14;/h7-9,11H,4-6,10H2,1-3H3,(H3,18,19,21);1H
InChIKeyBXZKMMSFQOZGCC-UHFFFAOYSA-N
MW444.39 g/mol
LogP4.38
Rot. Bonds6

About 1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111806909) has the molecular formula C17H25IN4S and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111806909
Molecular FormulaC17H25IN4S
Molecular Weight444.39 g/mol
Exact Mass444.08
IUPAC Name1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCc1nc(C/N=C(\N)Nc2c(CC)cccc2CC)cs1.I
InChIInChI=1S/C17H24N4S.HI/c1-4-12-8-7-9-13(5-2)16(12)21-17(18)19-10-14-11-22-15(6-3)20-14;/h7-9,11H,4-6,10H2,1-3H3,(H3,18,19,21);1H
InChIKeyBXZKMMSFQOZGCC-UHFFFAOYSA-N
XLogP4.38
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.38
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-(2,6-diethylphenyl)-2-[(5,6-dimethyl-2-pyridinyl)methyl]guanidine
CID 122098664
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 119147213
1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 120913671
1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111601392
1-(2,6-diethylphenyl)-2-(pyridazin-3-ylmethyl)guanidine
CID 120580488
1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111100716
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111806939
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111806981
1-phenyl-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
CID 111911715
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111806949
1-(2,6-diethylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603199
1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111022365

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 111806909) is 1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCc1nc(C/N=C(\N)Nc2c(CC)cccc2CC)cs1.I.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is BXZKMMSFQOZGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S.HI/c1-4-12-8-7-9-13(5-2)16(12)21-17(18)19-10-14-11-22-15(6-3)20-14;/h7-9,11H,4-6,10H2,1-3H3,(H3,18,19,21);1H.
What are the key properties of 1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 444.39 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111806909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).