N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

C17H27IN4S2 — CID 120513742

IUPACN'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1CSCCN1Cc1ccccc1)N1CCSCC1
InChIInChI=1S/C17H26N4S2.HI/c18-17(20-6-9-22-10-7-20)19-12-16-14-23-11-8-21(16)13-15-4-2-1-3-5-15;/h1-5,16H,6-14H2,(H2,18,19);1H
InChIKeyXDUPJVJNWGAZTL-UHFFFAOYSA-N
MW478.47 g/mol
LogP2.59
Rot. Bonds4

About N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 120513742) has the molecular formula C17H27IN4S2 and a molecular weight of 478.47 g/mol. Its IUPAC name is N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID120513742
Molecular FormulaC17H27IN4S2
Molecular Weight478.47 g/mol
Exact Mass478.07
IUPAC NameN'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1CSCCN1Cc1ccccc1)N1CCSCC1
InChIInChI=1S/C17H26N4S2.HI/c18-17(20-6-9-22-10-7-20)19-12-16-14-23-11-8-21(16)13-15-4-2-1-3-5-15;/h1-5,16H,6-14H2,(H2,18,19);1H
InChIKeyXDUPJVJNWGAZTL-UHFFFAOYSA-N
XLogP2.59
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
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

N'-[(4-benzylthiomorpholin-3-yl)methyl]morpholine-4-carboximidamide
CID 120513753
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide
CID 111751994
N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide
CID 122096825
N'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide
CID 111815528
N'-[2-(dimethylamino)-3-phenylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111029283
N'-(2-phenoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111028465
N'-[(3-phenylmethoxyphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111047747
N'-[2-(2-chlorophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111100273
N'-(cyclopentylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 119118574
benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide
CID 110028879
N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide
CID 111038851

Frequently Asked Questions

What is the IUPAC name of N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 120513742) is N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is I.N/C(=N\CC1CSCCN1Cc1ccccc1)N1CCSCC1.
What is the InChIKey of N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is XDUPJVJNWGAZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S2.HI/c18-17(20-6-9-22-10-7-20)19-12-16-14-23-11-8-21(16)13-15-4-2-1-3-5-15;/h1-5,16H,6-14H2,(H2,18,19);1H.
What are the key properties of N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 478.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 120513742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).