N,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide

C13H26N4OS — CID 111627682

IUPACN,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCCCCSC
InChIInChI=1S/C13H26N4OS/c1-5-8-14-13(15-9-6-7-10-19-4)16-11-12(18)17(2)3/h5H,1,6-11H2,2-4H3,(H2,14,15,16)
InChIKeyVOBVPYFBHPXFJL-UHFFFAOYSA-N
MW286.44 g/mol
LogP0.94
Rot. Bonds9

About N,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide (PubChem CID 111627682) has the molecular formula C13H26N4OS and a molecular weight of 286.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide
PubChem CID111627682
Molecular FormulaC13H26N4OS
Molecular Weight286.44 g/mol
Exact Mass286.18
IUPAC NameN,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCCCCSC
InChIInChI=1S/C13H26N4OS/c1-5-8-14-13(15-9-6-7-10-19-4)16-11-12(18)17(2)3/h5H,1,6-11H2,2-4H3,(H2,14,15,16)
InChIKeyVOBVPYFBHPXFJL-UHFFFAOYSA-N
XLogP0.94
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 50.94
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111343722
N,N-dimethyl-2-[[(2-methylpropylamino)-(6-methylsulfanylhexylamino)methylidene]amino]acetamide
CID 110033867
2-[[(3-butoxypropylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111240081
2-[[(cyclopentylamino)-(6-methylsulfanylhexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033795
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111363838
N,N-dimethyl-2-[[(2-phenylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111134445
N,N-dimethyl-2-[[(2-piperidin-1-ylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111364813
2-[[[2-(furan-2-yl)ethylamino]-(6-methylsulfanylhexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110035849
N,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111643542
N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 110046059
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-(6-methylsulfanylhexylamino)methylidene]amino]acetamide;hydroiodide
CID 110033792
2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365903

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide (CID 111627682) is N,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide is C=CCN/C(=N\CC(=O)N(C)C)NCCCCSC.
What is the InChIKey of N,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide?
The InChIKey is VOBVPYFBHPXFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4OS/c1-5-8-14-13(15-9-6-7-10-19-4)16-11-12(18)17(2)3/h5H,1,6-11H2,2-4H3,(H2,14,15,16).
What are the key properties of N,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide has a molecular weight of 286.44 g/mol, XLogP of 0.94, 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-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide is sourced from PubChem (CID 111627682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).