N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide

C18H22F3IN4OS — CID 111349841

IUPACN-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(C(F)(F)F)cc1)NCCc1cccs1.I
InChIInChI=1S/C18H21F3N4OS.HI/c1-22-17(24-9-8-15-3-2-12-27-15)25-11-10-23-16(26)13-4-6-14(7-5-13)18(19,20)21;/h2-7,12H,8-11H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyWSKCKTZJALXGGK-UHFFFAOYSA-N
MW526.37 g/mol
LogP3.52
Rot. Bonds7

About N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide

N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (PubChem CID 111349841) has the molecular formula C18H22F3IN4OS and a molecular weight of 526.37 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
PubChem CID111349841
Molecular FormulaC18H22F3IN4OS
Molecular Weight526.37 g/mol
Exact Mass526.05
IUPAC NameN-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(C(F)(F)F)cc1)NCCc1cccs1.I
InChIInChI=1S/C18H21F3N4OS.HI/c1-22-17(24-9-8-15-3-2-12-27-15)25-11-10-23-16(26)13-4-6-14(7-5-13)18(19,20)21;/h2-7,12H,8-11H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyWSKCKTZJALXGGK-UHFFFAOYSA-N
XLogP3.52
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.37
LogP ≤ 53.52
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295714
4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111349836
N-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111932817
N-butyl-4-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111349462
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 110952959
N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111257618
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111766480
N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111349578
N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111359697
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111258358
N-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]benzamide
CID 111295499

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The IUPAC name of N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (CID 111349841) is N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is C/N=C(/NCCNC(=O)c1ccc(C(F)(F)F)cc1)NCCc1cccs1.I.
What is the InChIKey of N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The InChIKey is WSKCKTZJALXGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4OS.HI/c1-22-17(24-9-8-15-3-2-12-27-15)25-11-10-23-16(26)13-4-6-14(7-5-13)18(19,20)21;/h2-7,12H,8-11H2,1H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide has a molecular weight of 526.37 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is sourced from PubChem (CID 111349841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).