2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide

C17H21FN4OS — CID 111892785

IUPAC2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCc1sccc1C
InChIInChI=1S/C17H21FN4OS/c1-3-19-17(20-10-15-12(2)8-9-24-15)21-11-16(23)22-14-6-4-13(18)5-7-14/h4-9H,3,10-11H2,1-2H3,(H,22,23)(H2,19,20,21)
InChIKeyBPLVKOPHIGZDFZ-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.89
Rot. Bonds6

About 2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide

2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 111892785) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
PubChem CID111892785
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCc1sccc1C
InChIInChI=1S/C17H21FN4OS/c1-3-19-17(20-10-15-12(2)8-9-24-15)21-11-16(23)22-14-6-4-13(18)5-7-14/h4-9H,3,10-11H2,1-2H3,(H,22,23)(H2,19,20,21)
InChIKeyBPLVKOPHIGZDFZ-UHFFFAOYSA-N
XLogP2.89
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.89
H-Bond Donors ≤ 53
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

N-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111892758
N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111893905
2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111897822
2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111535360
2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 110981151
methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111894083
2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111704391
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111361623
2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111138849
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111361622
2-[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111678331
2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111711000

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide (CID 111892785) is 2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide is CCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCc1sccc1C.
What is the InChIKey of 2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide?
The InChIKey is BPLVKOPHIGZDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-3-19-17(20-10-15-12(2)8-9-24-15)21-11-16(23)22-14-6-4-13(18)5-7-14/h4-9H,3,10-11H2,1-2H3,(H,22,23)(H2,19,20,21).
What are the key properties of 2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide?
2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 348.45 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 111892785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).