N'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C13H26IN3O3S — CID 120762790

IUPACN'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1(OCCO)CCOCC1)N1CCSCC1
InChIInChI=1S/C13H25N3O3S.HI/c14-12(16-3-9-20-10-4-16)15-11-13(19-8-5-17)1-6-18-7-2-13;/h17H,1-11H2,(H2,14,15);1H
InChIKeyRUSNLMGWFVWLNV-UHFFFAOYSA-N
MW431.34 g/mol
LogP0.53
Rot. Bonds5

About N'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 120762790) has the molecular formula C13H26IN3O3S and a molecular weight of 431.34 g/mol. Its IUPAC name is N'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID120762790
Molecular FormulaC13H26IN3O3S
Molecular Weight431.34 g/mol
Exact Mass431.07
IUPAC NameN'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1(OCCO)CCOCC1)N1CCSCC1
InChIInChI=1S/C13H25N3O3S.HI/c14-12(16-3-9-20-10-4-16)15-11-13(19-8-5-17)1-6-18-7-2-13;/h17H,1-11H2,(H2,14,15);1H
InChIKeyRUSNLMGWFVWLNV-UHFFFAOYSA-N
XLogP0.53
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 50.53
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

N'-[(4-morpholin-4-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 122098612
N'-[(1-morpholin-4-ylcyclopropyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120558136
N'-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]thiomorpholine-4-carboximidamide
CID 119164146
N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 119146937
N'-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111911855
N'-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111810423
N'-[(1-methylcyclobutyl)methyl]thiomorpholine-4-carboximidamide
CID 75512573
N'-[[1-(trifluoromethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide
CID 120973293
N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111067655
N'-(2-morpholin-4-ylethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111024484
N'-[(4-hydroxyoxan-4-yl)methyl]morpholine-4-carboximidamide
CID 119120839
N'-[[1-(hydroxymethyl)cyclopropyl]methyl]morpholine-4-carboximidamide
CID 111600999

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 120762790) is N'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is I.N/C(=N\CC1(OCCO)CCOCC1)N1CCSCC1.
What is the InChIKey of N'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is RUSNLMGWFVWLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S.HI/c14-12(16-3-9-20-10-4-16)15-11-13(19-8-5-17)1-6-18-7-2-13;/h17H,1-11H2,(H2,14,15);1H.
What are the key properties of N'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 431.34 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 120762790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).