N'-(3-ethoxy-4-methylpentyl)thiomorpholine-4-carboximidamide;hydroiodide

C13H28IN3OS — CID 111823098

IUPACN'-(3-ethoxy-4-methylpentyl)thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCOC(CC/N=C(\N)N1CCSCC1)C(C)C.I
InChIInChI=1S/C13H27N3OS.HI/c1-4-17-12(11(2)3)5-6-15-13(14)16-7-9-18-10-8-16;/h11-12H,4-10H2,1-3H3,(H2,14,15);1H
InChIKeyVCHJZJGJZGIJIT-UHFFFAOYSA-N
MW401.36 g/mol
LogP2.42
Rot. Bonds6

About N'-(3-ethoxy-4-methylpentyl)thiomorpholine-4-carboximidamide;hydroiodide

N'-(3-ethoxy-4-methylpentyl)thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111823098) has the molecular formula C13H28IN3OS and a molecular weight of 401.36 g/mol. Its IUPAC name is N'-(3-ethoxy-4-methylpentyl)thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(3-ethoxy-4-methylpentyl)thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111823098
Molecular FormulaC13H28IN3OS
Molecular Weight401.36 g/mol
Exact Mass401.10
IUPAC NameN'-(3-ethoxy-4-methylpentyl)thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCOC(CC/N=C(\N)N1CCSCC1)C(C)C.I
InChIInChI=1S/C13H27N3OS.HI/c1-4-17-12(11(2)3)5-6-15-13(14)16-7-9-18-10-8-16;/h11-12H,4-10H2,1-3H3,(H2,14,15);1H
InChIKeyVCHJZJGJZGIJIT-UHFFFAOYSA-N
XLogP2.42
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N'-(3-cyclopentyl-3-ethoxypropyl)thiomorpholine-4-carboximidamide
CID 111601054
tert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate
CID 111823089
N'-[6-[[amino(thiomorpholin-4-yl)methylidene]amino]hexyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 110062202
propan-2-yl 3-[[amino(thiomorpholin-4-yl)methylidene]amino]propanoate;hydroiodide
CID 111037125
N'-[3-(4-methoxyphenyl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111818403
1-cyclopropyl-2-(3-ethoxy-4-methylpentyl)guanidine;hydroiodide
CID 111542699
3-[[amino(thiomorpholin-4-yl)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
CID 75493964
N'-[2-(diethylamino)ethyl]thiomorpholine-4-carboximidamide
CID 111022719
N'-(5-methoxypentyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111087619
4-acetyl-N'-(3-ethoxy-4-methylpentyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111546960
N'-(3,3,3-trifluoropropyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111800807
N'-(5-methoxypentyl)thiomorpholine-4-carboximidamide
CID 111087620

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethoxy-4-methylpentyl)thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-(3-ethoxy-4-methylpentyl)thiomorpholine-4-carboximidamide;hydroiodide (CID 111823098) is N'-(3-ethoxy-4-methylpentyl)thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(3-ethoxy-4-methylpentyl)thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-(3-ethoxy-4-methylpentyl)thiomorpholine-4-carboximidamide;hydroiodide is CCOC(CC/N=C(\N)N1CCSCC1)C(C)C.I.
What is the InChIKey of N'-(3-ethoxy-4-methylpentyl)thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is VCHJZJGJZGIJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS.HI/c1-4-17-12(11(2)3)5-6-15-13(14)16-7-9-18-10-8-16;/h11-12H,4-10H2,1-3H3,(H2,14,15);1H.
What are the key properties of N'-(3-ethoxy-4-methylpentyl)thiomorpholine-4-carboximidamide;hydroiodide?
N'-(3-ethoxy-4-methylpentyl)thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 401.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethoxy-4-methylpentyl)thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111823098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).