2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

C17H22FIN4OS — CID 111897822

IUPAC2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCc1ccc(C)s1.I
InChIInChI=1S/C17H21FN4OS.HI/c1-3-19-17(20-10-15-9-4-12(2)24-15)21-11-16(23)22-14-7-5-13(18)6-8-14;/h4-9H,3,10-11H2,1-2H3,(H,22,23)(H2,19,20,21);1H
InChIKeyYBUIGSVEAPEDMP-UHFFFAOYSA-N
MW476.36 g/mol
LogP3.51
Rot. Bonds6

About 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 111897822) has the molecular formula C17H22FIN4OS and a molecular weight of 476.36 g/mol. Its IUPAC name is 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID111897822
Molecular FormulaC17H22FIN4OS
Molecular Weight476.36 g/mol
Exact Mass476.05
IUPAC Name2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCc1ccc(C)s1.I
InChIInChI=1S/C17H21FN4OS.HI/c1-3-19-17(20-10-15-9-4-12(2)24-15)21-11-16(23)22-14-7-5-13(18)6-8-14;/h4-9H,3,10-11H2,1-2H3,(H,22,23)(H2,19,20,21);1H
InChIKeyYBUIGSVEAPEDMP-UHFFFAOYSA-N
XLogP3.51
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 53.51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111898652
2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111892785
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
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 55870041
N-ethyl-2-[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]acetamide
CID 111957001
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111901586
N-[3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111898969
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111361622
2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111711000
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

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (CID 111897822) is 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCc1ccc(C)s1.I.
What is the InChIKey of 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is YBUIGSVEAPEDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS.HI/c1-3-19-17(20-10-15-9-4-12(2)24-15)21-11-16(23)22-14-7-5-13(18)6-8-14;/h4-9H,3,10-11H2,1-2H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111897822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).