2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide

C16H22N4OS — CID 111344947

IUPAC2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NCCSC)c1
InChIInChI=1S/C16H22N4OS/c1-4-13-7-6-8-14(11-13)20-15(21)12-19-16(17-5-2)18-9-10-22-3/h1,6-8,11H,5,9-10,12H2,2-3H3,(H,20,21)(H2,17,18,19)
InChIKeyWFMLUDQVDYBAQJ-UHFFFAOYSA-N
MW318.45 g/mol
LogP1.52
Rot. Bonds7

About 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide

2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide (PubChem CID 111344947) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
PubChem CID111344947
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NCCSC)c1
InChIInChI=1S/C16H22N4OS/c1-4-13-7-6-8-14(11-13)20-15(21)12-19-16(17-5-2)18-9-10-22-3/h1,6-8,11H,5,9-10,12H2,2-3H3,(H,20,21)(H2,17,18,19)
InChIKeyWFMLUDQVDYBAQJ-UHFFFAOYSA-N
XLogP1.52
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 51.52
H-Bond Donors ≤ 53
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[bis(ethylamino)methylideneamino]-N-(3-ethynylphenyl)acetamide
CID 110917621
2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111894917
2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 110940635
2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111344294
2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111942581
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 109471396
2-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111932405
2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111146910
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111213094
2-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111642092
2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 109428672
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111344094

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The IUPAC name of 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide (CID 111344947) is 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The canonical SMILES for 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide is C#Cc1cccc(NC(=O)C/N=C(\NCC)NCCSC)c1.
What is the InChIKey of 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The InChIKey is WFMLUDQVDYBAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-4-13-7-6-8-14(11-13)20-15(21)12-19-16(17-5-2)18-9-10-22-3/h1,6-8,11H,5,9-10,12H2,2-3H3,(H,20,21)(H2,17,18,19).
What are the key properties of 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide?
2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide has a molecular weight of 318.45 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide is sourced from PubChem (CID 111344947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).