N,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide

C17H36IN3OS — CID 109487023

IUPACN,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)N1CCSC(CC)C1.I
InChIInChI=1S/C17H35N3OS.HI/c1-5-16-13-20(8-10-22-16)17(18-6-2)19-12-15(7-9-21)11-14(3)4;/h14-16,21H,5-13H2,1-4H3,(H,18,19);1H
InChIKeyVMMRUTVELJDPDO-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.44
Rot. Bonds8

About N,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide

N,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109487023) has the molecular formula C17H36IN3OS and a molecular weight of 457.47 g/mol. Its IUPAC name is N,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109487023
Molecular FormulaC17H36IN3OS
Molecular Weight457.47 g/mol
Exact Mass457.16
IUPAC NameN,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)N1CCSC(CC)C1.I
InChIInChI=1S/C17H35N3OS.HI/c1-5-16-13-20(8-10-22-16)17(18-6-2)19-12-15(7-9-21)11-14(3)4;/h14-16,21H,5-13H2,1-4H3,(H,18,19);1H
InChIKeyVMMRUTVELJDPDO-UHFFFAOYSA-N
XLogP3.44
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.44
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,2-diethyl-N'-propylthiomorpholine-4-carboximidamide
CID 109486532
N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443974
N,2-diethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide
CID 109486618
N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443975
3-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109486921
N,2-diethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485431
N,2-diethyl-N'-[2-(hydroxymethyl)-2-methylbutyl]thiomorpholine-4-carboximidamide
CID 109486420
N,2-diethyl-N'-[(1-hydroxycyclohexyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486773
2-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N-propylacetamide;hydroiodide
CID 109485909
N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide
CID 109485916
N,2-diethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486269
N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485249

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109487023) is N,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CC(CCO)CC(C)C)N1CCSC(CC)C1.I.
What is the InChIKey of N,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is VMMRUTVELJDPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3OS.HI/c1-5-16-13-20(8-10-22-16)17(18-6-2)19-12-15(7-9-21)11-14(3)4;/h14-16,21H,5-13H2,1-4H3,(H,18,19);1H.
What are the key properties of N,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide?
N,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 457.47 g/mol, XLogP of 3.44, 8 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-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109487023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).