propan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide

C15H26IN3O2S — CID 111897504

IUPACpropan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCC(=O)OC(C)C.I
InChIInChI=1S/C15H25N3O2S.HI/c1-5-16-15(17-9-8-14(19)20-11(2)3)18-10-13-7-6-12(4)21-13;/h6-7,11H,5,8-10H2,1-4H3,(H2,16,17,18);1H
InChIKeyZPMPLRRFYUTXQT-UHFFFAOYSA-N
MW439.36 g/mol
LogP3.07
Rot. Bonds7

About propan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide

propan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111897504) has the molecular formula C15H26IN3O2S and a molecular weight of 439.36 g/mol. Its IUPAC name is propan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namepropan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111897504
Molecular FormulaC15H26IN3O2S
Molecular Weight439.36 g/mol
Exact Mass439.08
IUPAC Namepropan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCC(=O)OC(C)C.I
InChIInChI=1S/C15H25N3O2S.HI/c1-5-16-15(17-9-8-14(19)20-11(2)3)18-10-13-7-6-12(4)21-13;/h6-7,11H,5,8-10H2,1-4H3,(H2,16,17,18);1H
InChIKeyZPMPLRRFYUTXQT-UHFFFAOYSA-N
XLogP3.07
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 53.07
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'}

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Related Compounds

1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110979472
propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate
CID 111243605
methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111956995
propan-2-yl 3-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]propanoate
CID 111844433
propan-2-yl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111178889
tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111885899
3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111899211
1-(2-cyclopropylethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111604695
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898979
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111693170
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898430
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110983173

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of propan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide (CID 111897504) is propan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for propan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for propan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide is CCN/C(=N\Cc1ccc(C)s1)NCCC(=O)OC(C)C.I.
What is the InChIKey of propan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is ZPMPLRRFYUTXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S.HI/c1-5-16-15(17-9-8-14(19)20-11(2)3)18-10-13-7-6-12(4)21-13;/h6-7,11H,5,8-10H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of propan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
propan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 439.36 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111897504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).