2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide

C16H24N4OS — CID 111082051

IUPAC2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)C/N=C(\N)N1CCSCC1
InChIInChI=1S/C16H24N4OS/c1-2-19(13-14-6-4-3-5-7-14)15(21)12-18-16(17)20-8-10-22-11-9-20/h3-7H,2,8-13H2,1H3,(H2,17,18)
InChIKeyCWTDONFOCOVLFN-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.40
Rot. Bonds5

About 2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide

2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide (PubChem CID 111082051) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide.

Molecular Properties

Compound Name2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide
PubChem CID111082051
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)C/N=C(\N)N1CCSCC1
InChIInChI=1S/C16H24N4OS/c1-2-19(13-14-6-4-3-5-7-14)15(21)12-18-16(17)20-8-10-22-11-9-20/h3-7H,2,8-13H2,1H3,(H2,17,18)
InChIKeyCWTDONFOCOVLFN-UHFFFAOYSA-N
XLogP1.40
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111082044
2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide
CID 111082037
2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-benzyl-N-ethylacetamide
CID 110030596
ethyl 4-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111082035
2-[[amino-(hexylamino)methylidene]amino]-N-benzyl-N-ethylacetamide
CID 111082009
2-[[amino-(cyclobutylmethylamino)methylidene]amino]-N-benzyl-N-ethylacetamide;hydroiodide
CID 111082042
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
2-(1-aminocyclobutyl)-N-benzyl-N-ethylacetamide
CID 79851579
N'-[2-(dimethylamino)-3-phenylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111029283
2-(azepan-1-yl)-N-benzyl-N-ethylacetamide
CID 108998993
2-[[amino-(2-methoxyanilino)methylidene]amino]-N-benzyl-N-ethylacetamide;hydroiodide
CID 111081982
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262

Frequently Asked Questions

What is the IUPAC name of 2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide?
The IUPAC name of 2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide (CID 111082051) is 2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide.
What is the SMILES notation for 2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide?
The canonical SMILES for 2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide is CCN(Cc1ccccc1)C(=O)C/N=C(\N)N1CCSCC1.
What is the InChIKey of 2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide?
The InChIKey is CWTDONFOCOVLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-2-19(13-14-6-4-3-5-7-14)15(21)12-18-16(17)20-8-10-22-11-9-20/h3-7H,2,8-13H2,1H3,(H2,17,18).
What are the key properties of 2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide?
2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide has a molecular weight of 320.46 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide is sourced from PubChem (CID 111082051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).