2-ethyl-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

C18H38IN5S — CID 109486911

IUPAC2-ethyl-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCC(C)CN2CCN(CC)CC2)CCS1.I
InChIInChI=1S/C18H37N5S.HI/c1-5-17-15-23(11-12-24-17)18(19-4)20-13-16(3)14-22-9-7-21(6-2)8-10-22;/h16-17H,5-15H2,1-4H3,(H,19,20);1H
InChIKeyYRCJHOHVNVBTTL-UHFFFAOYSA-N
MW483.51 g/mol
LogP2.28
Rot. Bonds6

About 2-ethyl-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

2-ethyl-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109486911) has the molecular formula C18H38IN5S and a molecular weight of 483.51 g/mol. Its IUPAC name is 2-ethyl-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-ethyl-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109486911
Molecular FormulaC18H38IN5S
Molecular Weight483.51 g/mol
Exact Mass483.19
IUPAC Name2-ethyl-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCC(C)CN2CCN(CC)CC2)CCS1.I
InChIInChI=1S/C18H37N5S.HI/c1-5-17-15-23(11-12-24-17)18(19-4)20-13-16(3)14-22-9-7-21(6-2)8-10-22;/h16-17H,5-15H2,1-4H3,(H,19,20);1H
InChIKeyYRCJHOHVNVBTTL-UHFFFAOYSA-N
XLogP2.28
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 52.28
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486969
2-ethyl-N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486497
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate
CID 109484742
2-ethyl-N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109486970
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109484755
N,2-diethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide
CID 109486618
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 109484756
2-ethyl-N-[2-[ethyl(propan-2-yl)amino]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486575
2-ethyl-N-(3-fluoropropyl)-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487037
N-butan-2-yl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109484859
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-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-ethyl-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (CID 109486911) is 2-ethyl-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-ethyl-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-ethyl-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCC(C)CN2CCN(CC)CC2)CCS1.I.
What is the InChIKey of 2-ethyl-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is YRCJHOHVNVBTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5S.HI/c1-5-17-15-23(11-12-24-17)18(19-4)20-13-16(3)14-22-9-7-21(6-2)8-10-22;/h16-17H,5-15H2,1-4H3,(H,19,20);1H.
What are the key properties of 2-ethyl-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
2-ethyl-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 483.51 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109486911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).