2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide

C20H32N4O3S2 — CID 109484808

IUPAC2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N\C)NCc2ccc(S(=O)(=O)NCC3CCCO3)cc2)CCS1
InChIInChI=1S/C20H32N4O3S2/c1-3-18-15-24(10-12-28-18)20(21-2)22-13-16-6-8-19(9-7-16)29(25,26)23-14-17-5-4-11-27-17/h6-9,17-18,23H,3-5,10-15H2,1-2H3,(H,21,22)
InChIKeyJARRCMXWMSQKKZ-UHFFFAOYSA-N
MW440.64 g/mol
LogP2.05
Rot. Bonds7

About 2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide

2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 109484808) has the molecular formula C20H32N4O3S2 and a molecular weight of 440.64 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide
PubChem CID109484808
Molecular FormulaC20H32N4O3S2
Molecular Weight440.64 g/mol
Exact Mass440.19
IUPAC Name2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N\C)NCc2ccc(S(=O)(=O)NCC3CCCO3)cc2)CCS1
InChIInChI=1S/C20H32N4O3S2/c1-3-18-15-24(10-12-28-18)20(21-2)22-13-16-6-8-19(9-7-16)29(25,26)23-14-17-5-4-11-27-17/h6-9,17-18,23H,3-5,10-15H2,1-2H3,(H,21,22)
InChIKeyJARRCMXWMSQKKZ-UHFFFAOYSA-N
XLogP2.05
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 52.05
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'}

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Related Compounds

N',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487568
2-ethyl-N'-methyl-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109484885
2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110917508
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111261527
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 110965313
2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111962082
1-amino-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119736096
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111898278
N-[[4-(ethoxymethyl)phenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109485784
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486185
1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111223182

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of 2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide (CID 109484808) is 2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for 2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide is CCC1CN(/C(=N\C)NCc2ccc(S(=O)(=O)NCC3CCCO3)cc2)CCS1.
What is the InChIKey of 2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is JARRCMXWMSQKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S2/c1-3-18-15-24(10-12-28-18)20(21-2)22-13-16-6-8-19(9-7-16)29(25,26)23-14-17-5-4-11-27-17/h6-9,17-18,23H,3-5,10-15H2,1-2H3,(H,21,22).
What are the key properties of 2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 440.64 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109484808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).