N'-[(4-benzylthiomorpholin-3-yl)methyl]morpholine-4-carboximidamide

C17H26N4OS — CID 120513753

IUPACN'-[(4-benzylthiomorpholin-3-yl)methyl]morpholine-4-carboximidamide
SMILESN/C(=N\CC1CSCCN1Cc1ccccc1)N1CCOCC1
InChIInChI=1S/C17H26N4OS/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)
InChIKeyVBEHRCLCIZGCII-UHFFFAOYSA-N
MW334.49 g/mol
LogP1.25
Rot. Bonds4

About N'-[(4-benzylthiomorpholin-3-yl)methyl]morpholine-4-carboximidamide

N'-[(4-benzylthiomorpholin-3-yl)methyl]morpholine-4-carboximidamide (PubChem CID 120513753) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is N'-[(4-benzylthiomorpholin-3-yl)methyl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(4-benzylthiomorpholin-3-yl)methyl]morpholine-4-carboximidamide
PubChem CID120513753
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC NameN'-[(4-benzylthiomorpholin-3-yl)methyl]morpholine-4-carboximidamide
SMILESN/C(=N\CC1CSCCN1Cc1ccccc1)N1CCOCC1
InChIInChI=1S/C17H26N4OS/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)
InChIKeyVBEHRCLCIZGCII-UHFFFAOYSA-N
XLogP1.25
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 51.25
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'}

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Related Compounds

N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120513742
N'-[[(3S,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]morpholine-4-carboximidamide
CID 129382995
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
N'-(thian-4-ylmethyl)morpholine-4-carboximidamide;hydroiodide
CID 119146805
N'-[[4-(phenylmethoxymethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111053620
N'-(2,3-diphenylpropyl)morpholine-4-carboximidamide
CID 111799880
N'-[(2-phenyloxan-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111075066
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)morpholine-4-carboximidamide
CID 111062908
N'-(2,3-diphenylpropyl)morpholine-4-carboximidamide;hydroiodide
CID 111799879
2-[(1-benzylpiperidin-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111078017
N'-(2-phenylsulfanylethyl)morpholine-4-carboximidamide
CID 111033052
N'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide
CID 111065176

Frequently Asked Questions

What is the IUPAC name of N'-[(4-benzylthiomorpholin-3-yl)methyl]morpholine-4-carboximidamide?
The IUPAC name of N'-[(4-benzylthiomorpholin-3-yl)methyl]morpholine-4-carboximidamide (CID 120513753) is N'-[(4-benzylthiomorpholin-3-yl)methyl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-[(4-benzylthiomorpholin-3-yl)methyl]morpholine-4-carboximidamide?
The canonical SMILES for N'-[(4-benzylthiomorpholin-3-yl)methyl]morpholine-4-carboximidamide is N/C(=N\CC1CSCCN1Cc1ccccc1)N1CCOCC1.
What is the InChIKey of N'-[(4-benzylthiomorpholin-3-yl)methyl]morpholine-4-carboximidamide?
The InChIKey is VBEHRCLCIZGCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS/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).
What are the key properties of N'-[(4-benzylthiomorpholin-3-yl)methyl]morpholine-4-carboximidamide?
N'-[(4-benzylthiomorpholin-3-yl)methyl]morpholine-4-carboximidamide has a molecular weight of 334.49 g/mol, XLogP of 1.25, 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]morpholine-4-carboximidamide is sourced from PubChem (CID 120513753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).