2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C17H20F3IN4OS — CID 111898652

IUPAC2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCc1ccc(C)s1.I
InChIInChI=1S/C17H19F3N4OS.HI/c1-3-21-17(22-8-11-5-4-10(2)26-11)23-9-14(25)24-13-7-6-12(18)15(19)16(13)20;/h4-7H,3,8-9H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyZFIAWPWZFDFNIE-UHFFFAOYSA-N
MW512.34 g/mol
LogP3.79
Rot. Bonds6

About 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 111898652) has the molecular formula C17H20F3IN4OS and a molecular weight of 512.34 g/mol. Its IUPAC name is 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
PubChem CID111898652
Molecular FormulaC17H20F3IN4OS
Molecular Weight512.34 g/mol
Exact Mass512.04
IUPAC Name2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCc1ccc(C)s1.I
InChIInChI=1S/C17H19F3N4OS.HI/c1-3-21-17(22-8-11-5-4-10(2)26-11)23-9-14(25)24-13-7-6-12(18)15(19)16(13)20;/h4-7H,3,8-9H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyZFIAWPWZFDFNIE-UHFFFAOYSA-N
XLogP3.79
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.34
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(thiophen-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111258385
2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111897822
2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111126204
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110965889
2-[[ethylamino-(3-methylbutylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 110978271
2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111943024
2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111691783
2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111276942
N-ethyl-2-[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]acetamide
CID 111957001
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111395272
2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111693373
2-[[ethylamino-(3-phenylpropylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111199112

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 111898652) is 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCc1ccc(C)s1.I.
What is the InChIKey of 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The InChIKey is ZFIAWPWZFDFNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4OS.HI/c1-3-21-17(22-8-11-5-4-10(2)26-11)23-9-14(25)24-13-7-6-12(18)15(19)16(13)20;/h4-7H,3,8-9H2,1-2H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of 2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 512.34 g/mol, XLogP of 3.79, 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-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111898652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).