benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide

C17H26IN3O2S — CID 110028879

IUPACbenzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide
SMILESI.N/C(=N\CCCCC(=O)OCc1ccccc1)N1CCSCC1
InChIInChI=1S/C17H25N3O2S.HI/c18-17(20-10-12-23-13-11-20)19-9-5-4-8-16(21)22-14-15-6-2-1-3-7-15;/h1-3,6-7H,4-5,8-14H2,(H2,18,19);1H
InChIKeyGPUVLWRPLSORNS-UHFFFAOYSA-N
MW463.39 g/mol
LogP2.88
Rot. Bonds7

About benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide

benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide (PubChem CID 110028879) has the molecular formula C17H26IN3O2S and a molecular weight of 463.39 g/mol. Its IUPAC name is benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namebenzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide
PubChem CID110028879
Molecular FormulaC17H26IN3O2S
Molecular Weight463.39 g/mol
Exact Mass463.08
IUPAC Namebenzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide
SMILESI.N/C(=N\CCCCC(=O)OCc1ccccc1)N1CCSCC1
InChIInChI=1S/C17H25N3O2S.HI/c18-17(20-10-12-23-13-11-20)19-9-5-4-8-16(21)22-14-15-6-2-1-3-7-15;/h1-3,6-7H,4-5,8-14H2,(H2,18,19);1H
InChIKeyGPUVLWRPLSORNS-UHFFFAOYSA-N
XLogP2.88
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
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

benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide
CID 110028871
tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110028875
benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
N'-[6-[[amino(thiomorpholin-4-yl)methylidene]amino]hexyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 110062202
N'-(2-phenoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111028465
N'-[(3-phenylmethoxyphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111047747
N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide
CID 111751994
N'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111035180
benzyl 5-hydroxypentanoate
CID 19788674
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 1,3-thiazolidine-3-carboxylate
CID 139958620
N'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111808753

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide?
The IUPAC name of benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide (CID 110028879) is benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide.
What is the SMILES notation for benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide?
The canonical SMILES for benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide is I.N/C(=N\CCCCC(=O)OCc1ccccc1)N1CCSCC1.
What is the InChIKey of benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide?
The InChIKey is GPUVLWRPLSORNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S.HI/c18-17(20-10-12-23-13-11-20)19-9-5-4-8-16(21)22-14-15-6-2-1-3-7-15;/h1-3,6-7H,4-5,8-14H2,(H2,18,19);1H.
What are the key properties of benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide?
benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide has a molecular weight of 463.39 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide is sourced from PubChem (CID 110028879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).