N,2-diethyl-N'-[2-(hydroxymethyl)-2-methylbutyl]thiomorpholine-4-carboximidamide

C15H31N3OS — CID 109486420

IUPACN,2-diethyl-N'-[2-(hydroxymethyl)-2-methylbutyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC(C)(CC)CO)N1CCSC(CC)C1
InChIInChI=1S/C15H31N3OS/c1-5-13-10-18(8-9-20-13)14(16-7-3)17-11-15(4,6-2)12-19/h13,19H,5-12H2,1-4H3,(H,16,17)
InChIKeyOIDQRZIHPZEWCY-UHFFFAOYSA-N
MW301.50 g/mol
LogP2.19
Rot. Bonds6

About N,2-diethyl-N'-[2-(hydroxymethyl)-2-methylbutyl]thiomorpholine-4-carboximidamide

N,2-diethyl-N'-[2-(hydroxymethyl)-2-methylbutyl]thiomorpholine-4-carboximidamide (PubChem CID 109486420) has the molecular formula C15H31N3OS and a molecular weight of 301.50 g/mol. Its IUPAC name is N,2-diethyl-N'-[2-(hydroxymethyl)-2-methylbutyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN,2-diethyl-N'-[2-(hydroxymethyl)-2-methylbutyl]thiomorpholine-4-carboximidamide
PubChem CID109486420
Molecular FormulaC15H31N3OS
Molecular Weight301.50 g/mol
Exact Mass301.22
IUPAC NameN,2-diethyl-N'-[2-(hydroxymethyl)-2-methylbutyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC(C)(CC)CO)N1CCSC(CC)C1
InChIInChI=1S/C15H31N3OS/c1-5-13-10-18(8-9-20-13)14(16-7-3)17-11-15(4,6-2)12-19/h13,19H,5-12H2,1-4H3,(H,16,17)
InChIKeyOIDQRZIHPZEWCY-UHFFFAOYSA-N
XLogP2.19
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,2-diethyl-N'-propylthiomorpholine-4-carboximidamide
CID 109486532
N'-[2-(diethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484928
N,2-diethyl-N'-[(1-hydroxycyclohexyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486773
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
2-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N-propylacetamide;hydroiodide
CID 109485909
N,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487023
N,2-diethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]thiomorpholine-4-carboximidamide
CID 109485712
N'-(2-butoxyethyl)-N,2-diethylthiomorpholine-4-carboximidamide
CID 109485608
N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485249
N,2-diethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide
CID 109486618
N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486994
N,2-diethyl-N'-(thiophen-2-ylmethyl)thiomorpholine-4-carboximidamide
CID 109485860

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-[2-(hydroxymethyl)-2-methylbutyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N,2-diethyl-N'-[2-(hydroxymethyl)-2-methylbutyl]thiomorpholine-4-carboximidamide (CID 109486420) is N,2-diethyl-N'-[2-(hydroxymethyl)-2-methylbutyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N,2-diethyl-N'-[2-(hydroxymethyl)-2-methylbutyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N,2-diethyl-N'-[2-(hydroxymethyl)-2-methylbutyl]thiomorpholine-4-carboximidamide is CCN/C(=N\CC(C)(CC)CO)N1CCSC(CC)C1.
What is the InChIKey of N,2-diethyl-N'-[2-(hydroxymethyl)-2-methylbutyl]thiomorpholine-4-carboximidamide?
The InChIKey is OIDQRZIHPZEWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3OS/c1-5-13-10-18(8-9-20-13)14(16-7-3)17-11-15(4,6-2)12-19/h13,19H,5-12H2,1-4H3,(H,16,17).
What are the key properties of N,2-diethyl-N'-[2-(hydroxymethyl)-2-methylbutyl]thiomorpholine-4-carboximidamide?
N,2-diethyl-N'-[2-(hydroxymethyl)-2-methylbutyl]thiomorpholine-4-carboximidamide has a molecular weight of 301.50 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-N'-[2-(hydroxymethyl)-2-methylbutyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109486420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).