1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

C16H23IN4S — CID 111100716

IUPAC1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1scnc1C.I
InChIInChI=1S/C16H22N4S.HI/c1-4-12-7-6-8-13(5-2)15(12)20-16(17)18-9-14-11(3)19-10-21-14;/h6-8,10H,4-5,9H2,1-3H3,(H3,17,18,20);1H
InChIKeyDCKHFZZSPPUABA-UHFFFAOYSA-N
MW430.36 g/mol
LogP4.12
Rot. Bonds5

About 1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111100716) has the molecular formula C16H23IN4S and a molecular weight of 430.36 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111100716
Molecular FormulaC16H23IN4S
Molecular Weight430.36 g/mol
Exact Mass430.07
IUPAC Name1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1scnc1C.I
InChIInChI=1S/C16H22N4S.HI/c1-4-12-7-6-8-13(5-2)15(12)20-16(17)18-9-14-11(3)19-10-21-14;/h6-8,10H,4-5,9H2,1-3H3,(H3,17,18,20);1H
InChIKeyDCKHFZZSPPUABA-UHFFFAOYSA-N
XLogP4.12
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 54.12
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-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111806909
1-(2,6-diethylphenyl)-2-[(5,6-dimethyl-2-pyridinyl)methyl]guanidine
CID 122098664
1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 120913671
1-(2,6-diethylphenyl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine
CID 111802358
1-(2-methylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110935746
1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111601392
1-(2,6-diethylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603199
1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053928
1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111022365
1-(2,6-diethylphenyl)-2-(pyridazin-3-ylmethyl)guanidine
CID 120580488
1-(2,6-diethylphenyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912607
2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine
CID 111052309

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 111100716) is 1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/Cc1scnc1C.I.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is DCKHFZZSPPUABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S.HI/c1-4-12-7-6-8-13(5-2)15(12)20-16(17)18-9-14-11(3)19-10-21-14;/h6-8,10H,4-5,9H2,1-3H3,(H3,17,18,20);1H.
What are the key properties of 1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 430.36 g/mol, XLogP of 4.12, 5 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-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111100716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).