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

C19H29IN4S — CID 111532000

IUPAC1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ncc(CC)s1)NCCc1cccc(C)c1.I
InChIInChI=1S/C19H28N4S.HI/c1-4-17-14-23-18(24-17)10-12-22-19(20-5-2)21-11-9-16-8-6-7-15(3)13-16;/h6-8,13-14H,4-5,9-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyWBUMCQSHKJPCCI-UHFFFAOYSA-N
MW472.44 g/mol
LogP3.97
Rot. Bonds8

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

1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111532000) has the molecular formula C19H29IN4S and a molecular weight of 472.44 g/mol. Its IUPAC name is 1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111532000
Molecular FormulaC19H29IN4S
Molecular Weight472.44 g/mol
Exact Mass472.12
IUPAC Name1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ncc(CC)s1)NCCc1cccc(C)c1.I
InChIInChI=1S/C19H28N4S.HI/c1-4-17-14-23-18(24-17)10-12-22-19(20-5-2)21-11-9-16-8-6-7-15(3)13-16;/h6-8,13-14H,4-5,9-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyWBUMCQSHKJPCCI-UHFFFAOYSA-N
XLogP3.97
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 53.97
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-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111510580
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide
CID 111536220
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532777
N-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111533382
2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111150037
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111513254
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688727
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111353749
N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111533482
N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111531497
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-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111533417

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (CID 111532000) is 1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ncc(CC)s1)NCCc1cccc(C)c1.I.
What is the InChIKey of 1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is WBUMCQSHKJPCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S.HI/c1-4-17-14-23-18(24-17)10-12-22-19(20-5-2)21-11-9-16-8-6-7-15(3)13-16;/h6-8,13-14H,4-5,9-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 472.44 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111532000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).