methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide

C12H21IN4O2S — CID 111525321

IUPACmethyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCC(=O)OC.I
InChIInChI=1S/C12H20N4O2S.HI/c1-4-13-12(14-6-5-11(17)18-3)16-8-10-15-7-9(2)19-10;/h7H,4-6,8H2,1-3H3,(H2,13,14,16);1H
InChIKeyCSOAVXYSVWOMKT-UHFFFAOYSA-N
MW412.30 g/mol
LogP1.69
Rot. Bonds6

About methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111525321) has the molecular formula C12H21IN4O2S and a molecular weight of 412.30 g/mol. Its IUPAC name is methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111525321
Molecular FormulaC12H21IN4O2S
Molecular Weight412.30 g/mol
Exact Mass412.04
IUPAC Namemethyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCC(=O)OC.I
InChIInChI=1S/C12H20N4O2S.HI/c1-4-13-12(14-6-5-11(17)18-3)16-8-10-15-7-9(2)19-10;/h7H,4-6,8H2,1-3H3,(H2,13,14,16);1H
InChIKeyCSOAVXYSVWOMKT-UHFFFAOYSA-N
XLogP1.69
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
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

3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111524300
1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523786
tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111523518
methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111956995
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide
CID 111524590
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111524555
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111523953
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111525371
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111524287
1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522275
1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111509892
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide (CID 111525321) is methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NCCC(=O)OC.I.
What is the InChIKey of methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is CSOAVXYSVWOMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S.HI/c1-4-13-12(14-6-5-11(17)18-3)16-8-10-15-7-9(2)19-10;/h7H,4-6,8H2,1-3H3,(H2,13,14,16);1H.
What are the key properties of methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 412.30 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111525321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).