N-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide

C17H28IN3OS — CID 110057581

IUPACN-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide
SMILESC=C(C)C/N=C(\NCCc1ccco1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C17H27N3OS.HI/c1-14(2)12-19-16(18-8-7-15-6-5-10-21-15)20-9-11-22-17(3,4)13-20;/h5-6,10H,1,7-9,11-13H2,2-4H3,(H,18,19);1H
InChIKeyZTOWSUZUYZWHJI-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.79
Rot. Bonds5

About N-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide

N-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 110057581) has the molecular formula C17H28IN3OS and a molecular weight of 449.40 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID110057581
Molecular FormulaC17H28IN3OS
Molecular Weight449.40 g/mol
Exact Mass449.10
IUPAC NameN-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide
SMILESC=C(C)C/N=C(\NCCc1ccco1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C17H27N3OS.HI/c1-14(2)12-19-16(18-8-7-15-6-5-10-21-15)20-9-11-22-17(3,4)13-20;/h5-6,10H,1,7-9,11-13H2,2-4H3,(H,18,19);1H
InChIKeyZTOWSUZUYZWHJI-UHFFFAOYSA-N
XLogP3.79
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.79
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 110057585
2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 109489364
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide
CID 111168144
N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144741
N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-4-(1,2-oxazol-3-ylmethyl)piperazine-1-carboximidamide
CID 110057764
N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboximidamide
CID 110058724
N',2,2-trimethyl-N-(2-thiophen-2-ylethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487510
N-[2-(5-bromofuran-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488125
N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488193
2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 110057565
2-[[(2,2-dimethylthiomorpholin-4-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043787
ethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate
CID 110994537

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide (CID 110057581) is N-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide is C=C(C)C/N=C(\NCCc1ccco1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is ZTOWSUZUYZWHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.HI/c1-14(2)12-19-16(18-8-7-15-6-5-10-21-15)20-9-11-22-17(3,4)13-20;/h5-6,10H,1,7-9,11-13H2,2-4H3,(H,18,19);1H.
What are the key properties of N-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide?
N-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 449.40 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 110057581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).