2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide

C15H30N4O2S — CID 111365903

IUPAC2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCSCCN/C(=N/CC(=O)N(C)C)NCCCOCC
InChIInChI=1S/C15H30N4O2S/c1-5-11-22-12-9-17-15(16-8-7-10-21-6-2)18-13-14(20)19(3)4/h5H,1,6-13H2,2-4H3,(H2,16,17,18)
InChIKeyMJZOAKBORBUGSE-UHFFFAOYSA-N
MW330.50 g/mol
LogP0.96
Rot. Bonds12

About 2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111365903) has the molecular formula C15H30N4O2S and a molecular weight of 330.50 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111365903
Molecular FormulaC15H30N4O2S
Molecular Weight330.50 g/mol
Exact Mass330.21
IUPAC Name2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCSCCN/C(=N/CC(=O)N(C)C)NCCCOCC
InChIInChI=1S/C15H30N4O2S/c1-5-11-22-12-9-17-15(16-8-7-10-21-6-2)18-13-14(20)19(3)4/h5H,1,6-13H2,2-4H3,(H2,16,17,18)
InChIKeyMJZOAKBORBUGSE-UHFFFAOYSA-N
XLogP0.96
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 50.96
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 111777543
2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544994
2-[[(3-ethoxypropylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975876
2-[[(3-butoxypropylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111240081
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862973
2-[[(3-ethoxypropylamino)-(3-methylbutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110978831
2-[[(3-ethoxypropylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111178126
2-[[(butan-2-ylamino)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110945426
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111363877
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide
CID 111654858
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111247906
2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907532

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111365903) is 2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide is C=CCSCCN/C(=N/CC(=O)N(C)C)NCCCOCC.
What is the InChIKey of 2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is MJZOAKBORBUGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2S/c1-5-11-22-12-9-17-15(16-8-7-10-21-6-2)18-13-14(20)19(3)4/h5H,1,6-13H2,2-4H3,(H2,16,17,18).
What are the key properties of 2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 330.50 g/mol, XLogP of 0.96, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111365903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).