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

C12H23IN4OS — CID 111513091

IUPAC1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NC(C)COC.I
InChIInChI=1S/C12H22N4OS.HI/c1-5-13-12(16-9(2)8-17-4)15-7-11-14-6-10(3)18-11;/h6,9H,5,7-8H2,1-4H3,(H2,13,15,16);1H
InChIKeyJLJQOFUOKGPEBQ-UHFFFAOYSA-N
MW398.31 g/mol
LogP2.16
Rot. Bonds6

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

1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111513091) has the molecular formula C12H23IN4OS and a molecular weight of 398.31 g/mol. Its IUPAC name is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111513091
Molecular FormulaC12H23IN4OS
Molecular Weight398.31 g/mol
Exact Mass398.06
IUPAC Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NC(C)COC.I
InChIInChI=1S/C12H22N4OS.HI/c1-5-13-12(16-9(2)8-17-4)15-7-11-14-6-10(3)18-11;/h6,9H,5,7-8H2,1-4H3,(H2,13,15,16);1H
InChIKeyJLJQOFUOKGPEBQ-UHFFFAOYSA-N
XLogP2.16
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111509892
1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515674
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
methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111525321
1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine
CID 111792001
1-cyclopropyl-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111495609
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide
CID 111235058
1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515946
1-cyclopropyl-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111495610
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111237171
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111794401

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111513091) is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NC(C)COC.I.
What is the InChIKey of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is JLJQOFUOKGPEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS.HI/c1-5-13-12(16-9(2)8-17-4)15-7-11-14-6-10(3)18-11;/h6,9H,5,7-8H2,1-4H3,(H2,13,15,16);1H.
What are the key properties of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 398.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111513091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).