2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

C16H20FIN4OS — CID 111939122

IUPAC2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC(=O)Nc1ccc(F)cc1.I
InChIInChI=1S/C16H19FN4OS.HI/c1-2-18-16(19-9-12-7-8-23-11-12)20-10-15(22)21-14-5-3-13(17)4-6-14;/h3-8,11H,2,9-10H2,1H3,(H,21,22)(H2,18,19,20);1H
InChIKeyWGLKDBCHSLJGPB-UHFFFAOYSA-N
MW462.33 g/mol
LogP3.20
Rot. Bonds6

About 2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 111939122) has the molecular formula C16H20FIN4OS and a molecular weight of 462.33 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID111939122
Molecular FormulaC16H20FIN4OS
Molecular Weight462.33 g/mol
Exact Mass462.04
IUPAC Name2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC(=O)Nc1ccc(F)cc1.I
InChIInChI=1S/C16H19FN4OS.HI/c1-2-18-16(19-9-12-7-8-23-11-12)20-10-15(22)21-14-5-3-13(17)4-6-14;/h3-8,11H,2,9-10H2,1H3,(H,21,22)(H2,18,19,20);1H
InChIKeyWGLKDBCHSLJGPB-UHFFFAOYSA-N
XLogP3.20
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 53.20
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-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111376542
N-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111940884
N-ethyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111231541
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111231448
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111231022
2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111941085
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111878672
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111704391
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111902536
N-[4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111940574
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111231901

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (CID 111939122) is 2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\Cc1ccsc1)NCC(=O)Nc1ccc(F)cc1.I.
What is the InChIKey of 2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is WGLKDBCHSLJGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4OS.HI/c1-2-18-16(19-9-12-7-8-23-11-12)20-10-15(22)21-14-5-3-13(17)4-6-14;/h3-8,11H,2,9-10H2,1H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 462.33 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111939122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).