1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

C15H27IN4OS — CID 111138414

IUPAC1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCCc1nc(C)cs1.I
InChIInChI=1S/C15H26N4OS.HI/c1-3-16-15(18-10-13-6-5-9-20-13)17-8-4-7-14-19-12(2)11-21-14;/h11,13H,3-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyDSGNALGHFIJPPT-UHFFFAOYSA-N
MW438.38 g/mol
LogP2.74
Rot. Bonds7

About 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111138414) has the molecular formula C15H27IN4OS and a molecular weight of 438.38 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111138414
Molecular FormulaC15H27IN4OS
Molecular Weight438.38 g/mol
Exact Mass438.10
IUPAC Name1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCCc1nc(C)cs1.I
InChIInChI=1S/C15H26N4OS.HI/c1-3-16-15(18-10-13-6-5-9-20-13)17-8-4-7-14-19-12(2)11-21-14;/h11,13H,3-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyDSGNALGHFIJPPT-UHFFFAOYSA-N
XLogP2.74
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111950010
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
CID 111137405
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111139347
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111138835
N-[3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111139672
1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111138957
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111137835
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111315889
1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111137863
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111535390
1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 110935338
1-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972592

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111138414) is 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCO1)NCCCc1nc(C)cs1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is DSGNALGHFIJPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS.HI/c1-3-16-15(18-10-13-6-5-9-20-13)17-8-4-7-14-19-12(2)11-21-14;/h11,13H,3-10H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 438.38 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111138414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).