2-[[[2-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide

C16H25ClN4OS — CID 111907315

IUPAC2-[[[2-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCSCCN/C(=N\CC(=O)N(C)C)NCCc1cccc(Cl)c1
InChIInChI=1S/C16H25ClN4OS/c1-21(2)15(22)12-20-16(19-9-10-23-3)18-8-7-13-5-4-6-14(17)11-13/h4-6,11H,7-10,12H2,1-3H3,(H2,18,19,20)
InChIKeyLXHXASLSIXDXHJ-UHFFFAOYSA-N
MW356.92 g/mol
LogP1.87
Rot. Bonds8

About 2-[[[2-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[2-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111907315) has the molecular formula C16H25ClN4OS and a molecular weight of 356.92 g/mol. Its IUPAC name is 2-[[[2-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111907315
Molecular FormulaC16H25ClN4OS
Molecular Weight356.92 g/mol
Exact Mass356.14
IUPAC Name2-[[[2-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCSCCN/C(=N\CC(=O)N(C)C)NCCc1cccc(Cl)c1
InChIInChI=1S/C16H25ClN4OS/c1-21(2)15(22)12-20-16(19-9-10-23-3)18-8-7-13-5-4-6-14(17)11-13/h4-6,11H,7-10,12H2,1-3H3,(H2,18,19,20)
InChIKeyLXHXASLSIXDXHJ-UHFFFAOYSA-N
XLogP1.87
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.92
LogP ≤ 51.87
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'}

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Related Compounds

2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111907259
2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111545461
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364792
2-[[[2-(3,5-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365869
2-[[[2-(2-chlorophenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111751609
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111540131
2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111777670
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]acetamide
CID 110034229
ethyl 4-[[N-[2-(3-chlorophenyl)ethyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862492
2-[[(hexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111539178
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785810
2-[[butylamino-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111136005

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111907315) is 2-[[[2-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide is CSCCN/C(=N\CC(=O)N(C)C)NCCc1cccc(Cl)c1.
What is the InChIKey of 2-[[[2-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is LXHXASLSIXDXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4OS/c1-21(2)15(22)12-20-16(19-9-10-23-3)18-8-7-13-5-4-6-14(17)11-13/h4-6,11H,7-10,12H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[[[2-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 356.92 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3-chlorophenyl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111907315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).