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

C18H27IN4S — CID 111515674

IUPAC1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NC(C)c1ccc(CC)cc1.I
InChIInChI=1S/C18H26N4S.HI/c1-5-15-7-9-16(10-8-15)14(4)22-18(19-6-2)21-12-17-20-11-13(3)23-17;/h7-11,14H,5-6,12H2,1-4H3,(H2,19,21,22);1H
InChIKeyYDIJKBODSVGSBQ-UHFFFAOYSA-N
MW458.41 g/mol
LogP4.45
Rot. Bonds6

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

1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111515674) has the molecular formula C18H27IN4S and a molecular weight of 458.41 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111515674
Molecular FormulaC18H27IN4S
Molecular Weight458.41 g/mol
Exact Mass458.10
IUPAC Name1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NC(C)c1ccc(CC)cc1.I
InChIInChI=1S/C18H26N4S.HI/c1-5-15-7-9-16(10-8-15)14(4)22-18(19-6-2)21-12-17-20-11-13(3)23-17;/h7-11,14H,5-6,12H2,1-4H3,(H2,19,21,22);1H
InChIKeyYDIJKBODSVGSBQ-UHFFFAOYSA-N
XLogP4.45
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 54.45
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-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515746
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111514743
1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111509892
1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515946
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111513091
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523549
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947847
1-cyclopropyl-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111495609
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524447
1-cyclopropyl-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111495610
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111523152

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111515674) is 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NC(C)c1ccc(CC)cc1.I.
What is the InChIKey of 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is YDIJKBODSVGSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.HI/c1-5-15-7-9-16(10-8-15)14(4)22-18(19-6-2)21-12-17-20-11-13(3)23-17;/h7-11,14H,5-6,12H2,1-4H3,(H2,19,21,22);1H.
What are the key properties of 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111515674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).