N,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide

C13H27IN4OS — CID 111777543

IUPACN,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCSCCN/C(=N/CC(=O)N(C)C)NCCC.I
InChIInChI=1S/C13H26N4OS.HI/c1-5-7-14-13(15-8-10-19-9-6-2)16-11-12(18)17(3)4;/h6H,2,5,7-11H2,1,3-4H3,(H2,14,15,16);1H
InChIKeyPECSYWLOHBUIKP-UHFFFAOYSA-N
MW414.36 g/mol
LogP1.56
Rot. Bonds9

About N,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111777543) has the molecular formula C13H27IN4OS and a molecular weight of 414.36 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111777543
Molecular FormulaC13H27IN4OS
Molecular Weight414.36 g/mol
Exact Mass414.10
IUPAC NameN,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCSCCN/C(=N/CC(=O)N(C)C)NCCC.I
InChIInChI=1S/C13H26N4OS.HI/c1-5-7-14-13(15-8-10-19-9-6-2)16-11-12(18)17(3)4;/h6H,2,5,7-11H2,1,3-4H3,(H2,14,15,16);1H
InChIKeyPECSYWLOHBUIKP-UHFFFAOYSA-N
XLogP1.56
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544994
2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365903
2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907532
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide
CID 111654858
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111343722
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862973
2-[[(hexylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767530
1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-propylguanidine;hydroiodide
CID 111227718
N,N-dimethyl-2-[[(propan-2-ylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 111541269
2-[[(butan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492032
N,N-dimethyl-2-[[(3-methylbutan-2-ylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110037266
N,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111627682

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide (CID 111777543) is N,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide is C=CCSCCN/C(=N/CC(=O)N(C)C)NCCC.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is PECSYWLOHBUIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4OS.HI/c1-5-7-14-13(15-8-10-19-9-6-2)16-11-12(18)17(3)4;/h6H,2,5,7-11H2,1,3-4H3,(H2,14,15,16);1H.
What are the key properties of N,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 414.36 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111777543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).