2-[[(2-methoxyethylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide

C14H28N4O2S — CID 110046829

IUPAC2-[[(2-methoxyethylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NCC1(C)CCCS1
InChIInChI=1S/C14H28N4O2S/c1-14(6-5-9-21-14)11-17-13(15-7-8-20-4)16-10-12(19)18(2)3/h5-11H2,1-4H3,(H2,15,16,17)
InChIKeyOODFXNYBLVEKNE-UHFFFAOYSA-N
MW316.47 g/mol
LogP0.54
Rot. Bonds7

About 2-[[(2-methoxyethylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[(2-methoxyethylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110046829) has the molecular formula C14H28N4O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is 2-[[(2-methoxyethylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(2-methoxyethylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110046829
Molecular FormulaC14H28N4O2S
Molecular Weight316.47 g/mol
Exact Mass316.19
IUPAC Name2-[[(2-methoxyethylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NCC1(C)CCCS1
InChIInChI=1S/C14H28N4O2S/c1-14(6-5-9-21-14)11-17-13(15-7-8-20-4)16-10-12(19)18(2)3/h5-11H2,1-4H3,(H2,15,16,17)
InChIKeyOODFXNYBLVEKNE-UHFFFAOYSA-N
XLogP0.54
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 50.54
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'}

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Related Compounds

N,N-dimethyl-2-[[[(2-methylthiolan-2-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 110046837
2-[[(butan-2-ylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046844
2-[[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033469
2-[[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033468
2-[[(2-methoxyethylamino)-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110036815
2-[[(cyclohexylmethylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491784
2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036066
2-[[(2-ethylbutylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111544775
2-[[(2-methoxyethylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111544849
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544994
2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034612

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxyethylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(2-methoxyethylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110046829) is 2-[[(2-methoxyethylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(2-methoxyethylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(2-methoxyethylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide is COCCN/C(=N\CC(=O)N(C)C)NCC1(C)CCCS1.
What is the InChIKey of 2-[[(2-methoxyethylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is OODFXNYBLVEKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2S/c1-14(6-5-9-21-14)11-17-13(15-7-8-20-4)16-10-12(19)18(2)3/h5-11H2,1-4H3,(H2,15,16,17).
What are the key properties of 2-[[(2-methoxyethylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(2-methoxyethylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 316.47 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxyethylamino)-[(2-methylthiolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110046829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).