2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H27IN4O2S — CID 111907532

IUPAC2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCSCCN/C(=N\CC(=O)N(C)C)NCCc1ccco1.I
InChIInChI=1S/C16H26N4O2S.HI/c1-4-11-23-12-9-18-16(19-13-15(21)20(2)3)17-8-7-14-6-5-10-22-14;/h4-6,10H,1,7-9,11-13H2,2-3H3,(H2,17,18,19);1H
InChIKeyGSKVSXCGHXAVRY-UHFFFAOYSA-N
MW466.39 g/mol
LogP1.98
Rot. Bonds10

About 2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111907532) has the molecular formula C16H27IN4O2S and a molecular weight of 466.39 g/mol. Its IUPAC name is 2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111907532
Molecular FormulaC16H27IN4O2S
Molecular Weight466.39 g/mol
Exact Mass466.09
IUPAC Name2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCSCCN/C(=N\CC(=O)N(C)C)NCCc1ccco1.I
InChIInChI=1S/C16H26N4O2S.HI/c1-4-11-23-12-9-18-16(19-13-15(21)20(2)3)17-8-7-14-6-5-10-22-14;/h4-6,10H,1,7-9,11-13H2,2-3H3,(H2,17,18,19);1H
InChIKeyGSKVSXCGHXAVRY-UHFFFAOYSA-N
XLogP1.98
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842330
2-[[butylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111354969
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751506
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111751507
2-[[[2-(furan-2-yl)ethylamino]-(6-methylsulfanylhexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110035849
N,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 111777543
2-[[[2-(2-chlorophenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907536
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111842197
2-[[[2-(furan-2-yl)ethylamino]-(3-phenylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111903603
2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544994
2-[[(cyclopent-3-en-1-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110059657
2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906990

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111907532) is 2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=CCSCCN/C(=N\CC(=O)N(C)C)NCCc1ccco1.I.
What is the InChIKey of 2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is GSKVSXCGHXAVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S.HI/c1-4-11-23-12-9-18-16(19-13-15(21)20(2)3)17-8-7-14-6-5-10-22-14;/h4-6,10H,1,7-9,11-13H2,2-3H3,(H2,17,18,19);1H.
What are the key properties of 2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 466.39 g/mol, XLogP of 1.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111907532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).