2-ethyl-N-[(4-methoxyoxan-4-yl)methyl]-N'-methylthiomorpholine-4-carboximidamide

C15H29N3O2S — CID 109487048

IUPAC2-ethyl-N-[(4-methoxyoxan-4-yl)methyl]-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCC2(OC)CCOCC2)CCS1
InChIInChI=1S/C15H29N3O2S/c1-4-13-11-18(7-10-21-13)14(16-2)17-12-15(19-3)5-8-20-9-6-15/h13H,4-12H2,1-3H3,(H,16,17)
InChIKeyPKTWXEKOHZZZFZ-UHFFFAOYSA-N
MW315.48 g/mol
LogP1.58
Rot. Bonds4

About 2-ethyl-N-[(4-methoxyoxan-4-yl)methyl]-N'-methylthiomorpholine-4-carboximidamide

2-ethyl-N-[(4-methoxyoxan-4-yl)methyl]-N'-methylthiomorpholine-4-carboximidamide (PubChem CID 109487048) has the molecular formula C15H29N3O2S and a molecular weight of 315.48 g/mol. Its IUPAC name is 2-ethyl-N-[(4-methoxyoxan-4-yl)methyl]-N'-methylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound Name2-ethyl-N-[(4-methoxyoxan-4-yl)methyl]-N'-methylthiomorpholine-4-carboximidamide
PubChem CID109487048
Molecular FormulaC15H29N3O2S
Molecular Weight315.48 g/mol
Exact Mass315.20
IUPAC Name2-ethyl-N-[(4-methoxyoxan-4-yl)methyl]-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCC2(OC)CCOCC2)CCS1
InChIInChI=1S/C15H29N3O2S/c1-4-13-11-18(7-10-21-13)14(16-2)17-12-15(19-3)5-8-20-9-6-15/h13H,4-12H2,1-3H3,(H,16,17)
InChIKeyPKTWXEKOHZZZFZ-UHFFFAOYSA-N
XLogP1.58
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 51.58
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

2-ethyl-N'-methyl-N-(4-morpholin-4-ylbutyl)thiomorpholine-4-carboximidamide
CID 109484636
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
2-ethyl-N-(3-methoxypropyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486222
methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate
CID 109484742
2-ethyl-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109484922
2-ethyl-N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109486890
2-ethyl-N-(3-fluoropropyl)-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487037
N-[(4-methoxyoxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109451725
2-ethyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485939
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 109484756
2-ethyl-N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109486970
2-ethyl-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]thiomorpholine-4-carboximidamide
CID 109486720

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(4-methoxyoxan-4-yl)methyl]-N'-methylthiomorpholine-4-carboximidamide?
The IUPAC name of 2-ethyl-N-[(4-methoxyoxan-4-yl)methyl]-N'-methylthiomorpholine-4-carboximidamide (CID 109487048) is 2-ethyl-N-[(4-methoxyoxan-4-yl)methyl]-N'-methylthiomorpholine-4-carboximidamide.
What is the SMILES notation for 2-ethyl-N-[(4-methoxyoxan-4-yl)methyl]-N'-methylthiomorpholine-4-carboximidamide?
The canonical SMILES for 2-ethyl-N-[(4-methoxyoxan-4-yl)methyl]-N'-methylthiomorpholine-4-carboximidamide is CCC1CN(/C(=N/C)NCC2(OC)CCOCC2)CCS1.
What is the InChIKey of 2-ethyl-N-[(4-methoxyoxan-4-yl)methyl]-N'-methylthiomorpholine-4-carboximidamide?
The InChIKey is PKTWXEKOHZZZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2S/c1-4-13-11-18(7-10-21-13)14(16-2)17-12-15(19-3)5-8-20-9-6-15/h13H,4-12H2,1-3H3,(H,16,17).
What are the key properties of 2-ethyl-N-[(4-methoxyoxan-4-yl)methyl]-N'-methylthiomorpholine-4-carboximidamide?
2-ethyl-N-[(4-methoxyoxan-4-yl)methyl]-N'-methylthiomorpholine-4-carboximidamide has a molecular weight of 315.48 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(4-methoxyoxan-4-yl)methyl]-N'-methylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109487048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).