2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide

C16H27IN4O2S — CID 109489364

IUPAC2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccco1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C16H26N4O2S.HI/c1-4-17-15(20-7-9-23-16(2,3)12-20)19-11-14(21)18-10-13-6-5-8-22-13;/h5-6,8H,4,7,9-12H2,1-3H3,(H,17,19)(H,18,21);1H
InChIKeyHBRNJRPPPMRPAB-UHFFFAOYSA-N
MW466.39 g/mol
LogP2.31
Rot. Bonds5

About 2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide

2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide (PubChem CID 109489364) has the molecular formula C16H27IN4O2S and a molecular weight of 466.39 g/mol. Its IUPAC name is 2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
PubChem CID109489364
Molecular FormulaC16H27IN4O2S
Molecular Weight466.39 g/mol
Exact Mass466.09
IUPAC Name2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccco1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C16H26N4O2S.HI/c1-4-17-15(20-7-9-23-16(2,3)12-20)19-11-14(21)18-10-13-6-5-8-22-13;/h5-6,8H,4,7,9-12H2,1-3H3,(H,17,19)(H,18,21);1H
InChIKeyHBRNJRPPPMRPAB-UHFFFAOYSA-N
XLogP2.31
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
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

N-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 110057581
N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488193
2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111152520
2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111725936
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 110057585
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111740686
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488625
N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488350
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109487509
methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109488240
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109489680

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide (CID 109489364) is 2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)NCc1ccco1)N1CCSC(C)(C)C1.I.
What is the InChIKey of 2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
The InChIKey is HBRNJRPPPMRPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S.HI/c1-4-17-15(20-7-9-23-16(2,3)12-20)19-11-14(21)18-10-13-6-5-8-22-13;/h5-6,8H,4,7,9-12H2,1-3H3,(H,17,19)(H,18,21);1H.
What are the key properties of 2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide has a molecular weight of 466.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide is sourced from PubChem (CID 109489364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).