N,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide

C19H32N4S — CID 109485728

IUPACN,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC(c1cccnc1)C(C)C)N1CCSC(CC)C1
InChIInChI=1S/C19H32N4S/c1-5-17-14-23(10-11-24-17)19(21-6-2)22-13-18(15(3)4)16-8-7-9-20-12-16/h7-9,12,15,17-18H,5-6,10-11,13-14H2,1-4H3,(H,21,22)
InChIKeyGBCVTMNHCJOUCI-UHFFFAOYSA-N
MW348.56 g/mol
LogP3.61
Rot. Bonds6

About N,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide

N,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide (PubChem CID 109485728) has the molecular formula C19H32N4S and a molecular weight of 348.56 g/mol. Its IUPAC name is N,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide
PubChem CID109485728
Molecular FormulaC19H32N4S
Molecular Weight348.56 g/mol
Exact Mass348.23
IUPAC NameN,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC(c1cccnc1)C(C)C)N1CCSC(CC)C1
InChIInChI=1S/C19H32N4S/c1-5-17-14-23(10-11-24-17)19(21-6-2)22-13-18(15(3)4)16-8-7-9-20-12-16/h7-9,12,15,17-18H,5-6,10-11,13-14H2,1-4H3,(H,21,22)
InChIKeyGBCVTMNHCJOUCI-UHFFFAOYSA-N
XLogP3.61
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 53.61
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'}

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Related Compounds

N,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
CID 109487050
N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide
CID 109485916
N,2-diethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485431
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
N,2-diethyl-N'-(thiophen-2-ylmethyl)thiomorpholine-4-carboximidamide
CID 109485860
N,2-diethyl-N'-(furan-2-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486841
N,2-diethyl-N'-propylthiomorpholine-4-carboximidamide
CID 109486532
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434050
N,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487023
N,2-diethyl-N'-[(2-methylpyrazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485519
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

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide?
The IUPAC name of N,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide (CID 109485728) is N,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide.
What is the SMILES notation for N,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide?
The canonical SMILES for N,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide is CCN/C(=N\CC(c1cccnc1)C(C)C)N1CCSC(CC)C1.
What is the InChIKey of N,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide?
The InChIKey is GBCVTMNHCJOUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4S/c1-5-17-14-23(10-11-24-17)19(21-6-2)22-13-18(15(3)4)16-8-7-9-20-12-16/h7-9,12,15,17-18H,5-6,10-11,13-14H2,1-4H3,(H,21,22).
What are the key properties of N,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide?
N,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide has a molecular weight of 348.56 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109485728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).