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

C21H29IN6S — CID 111519478

IUPAC3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ncc(CC)s1)N(C)Cc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C21H28N6S.HI/c1-4-19-14-24-20(28-19)11-12-23-21(22-5-2)26(3)15-17-13-25-27(16-17)18-9-7-6-8-10-18;/h6-10,13-14,16H,4-5,11-12,15H2,1-3H3,(H,22,23);1H
InChIKeyOKALWDSOYJFUAO-UHFFFAOYSA-N
MW524.48 g/mol
LogP4.15
Rot. Bonds8

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

3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111519478) has the molecular formula C21H29IN6S and a molecular weight of 524.48 g/mol. Its IUPAC name is 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111519478
Molecular FormulaC21H29IN6S
Molecular Weight524.48 g/mol
Exact Mass524.12
IUPAC Name3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ncc(CC)s1)N(C)Cc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C21H28N6S.HI/c1-4-19-14-24-20(28-19)11-12-23-21(22-5-2)26(3)15-17-13-25-27(16-17)18-9-7-6-8-10-18;/h6-10,13-14,16H,4-5,11-12,15H2,1-3H3,(H,22,23);1H
InChIKeyOKALWDSOYJFUAO-UHFFFAOYSA-N
XLogP4.15
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519500
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111519507
3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111414658
3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111518228
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111531060
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519484
N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111414654
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111502801
3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111519497
2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501690
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414668
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine
CID 111514684

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111519478) is 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CCc1ncc(CC)s1)N(C)Cc1cnn(-c2ccccc2)c1.I.
What is the InChIKey of 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is OKALWDSOYJFUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6S.HI/c1-4-19-14-24-20(28-19)11-12-23-21(22-5-2)26(3)15-17-13-25-27(16-17)18-9-7-6-8-10-18;/h6-10,13-14,16H,4-5,11-12,15H2,1-3H3,(H,22,23);1H.
What are the key properties of 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 524.48 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111519478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).