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

C14H25IN4O2S — CID 111525111

IUPAC1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC1(O)CCOCC1.I
InChIInChI=1S/C14H24N4O2S.HI/c1-3-15-13(17-9-12-16-8-11(2)21-12)18-10-14(19)4-6-20-7-5-14;/h8,19H,3-7,9-10H2,1-2H3,(H2,15,17,18);1H
InChIKeyGXCVAUGSYRUBEX-UHFFFAOYSA-N
MW440.35 g/mol
LogP1.67
Rot. Bonds5

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

1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111525111) has the molecular formula C14H25IN4O2S and a molecular weight of 440.35 g/mol. Its IUPAC name is 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111525111
Molecular FormulaC14H25IN4O2S
Molecular Weight440.35 g/mol
Exact Mass440.07
IUPAC Name1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC1(O)CCOCC1.I
InChIInChI=1S/C14H24N4O2S.HI/c1-3-15-13(17-9-12-16-8-11(2)21-12)18-10-14(19)4-6-20-7-5-14;/h8,19H,3-7,9-10H2,1-2H3,(H2,15,17,18);1H
InChIKeyGXCVAUGSYRUBEX-UHFFFAOYSA-N
XLogP1.67
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 51.67
H-Bond Donors ≤ 53
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

1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524312
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244938
1-cyclopropyl-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111495609
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524859
1-cyclopropyl-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111495610
1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111509892
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111184113
1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523786
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111534010
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111522294
1-(3-cyclopentylpropyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523248
methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111525321

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111525111) is 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NCC1(O)CCOCC1.I.
What is the InChIKey of 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is GXCVAUGSYRUBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S.HI/c1-3-15-13(17-9-12-16-8-11(2)21-12)18-10-14(19)4-6-20-7-5-14;/h8,19H,3-7,9-10H2,1-2H3,(H2,15,17,18);1H.
What are the key properties of 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 440.35 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111525111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).