2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C20H22F3IN4OS — CID 111557041

IUPAC2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)NCC1(Sc2ccccc2)CC1.I
InChIInChI=1S/C20H21F3N4OS.HI/c1-24-19(26-12-20(9-10-20)29-13-5-3-2-4-6-13)25-11-16(28)27-15-8-7-14(21)17(22)18(15)23;/h2-8H,9-12H2,1H3,(H,27,28)(H2,24,25,26);1H
InChIKeyIIUVLKICCDXHLX-UHFFFAOYSA-N
MW550.39 g/mol
LogP4.15
Rot. Bonds7

About 2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 111557041) has the molecular formula C20H22F3IN4OS and a molecular weight of 550.39 g/mol. Its IUPAC name is 2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
PubChem CID111557041
Molecular FormulaC20H22F3IN4OS
Molecular Weight550.39 g/mol
Exact Mass550.05
IUPAC Name2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)NCC1(Sc2ccccc2)CC1.I
InChIInChI=1S/C20H21F3N4OS.HI/c1-24-19(26-12-20(9-10-20)29-13-5-3-2-4-6-13)25-11-16(28)27-15-8-7-14(21)17(22)18(15)23;/h2-8H,9-12H2,1H3,(H,27,28)(H2,24,25,26);1H
InChIKeyIIUVLKICCDXHLX-UHFFFAOYSA-N
XLogP4.15
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.39
LogP ≤ 54.15
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'}

Analyze 2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111134675
2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 119132949
2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111361100
2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111003751
2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111896632
2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111893787
2-[(N'-methylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110913519
2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111389809
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557265
2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111910776
2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111940908
2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111222006

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 111557041) is 2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is C/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)NCC1(Sc2ccccc2)CC1.I.
What is the InChIKey of 2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The InChIKey is IIUVLKICCDXHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4OS.HI/c1-24-19(26-12-20(9-10-20)29-13-5-3-2-4-6-13)25-11-16(28)27-15-8-7-14(21)17(22)18(15)23;/h2-8H,9-12H2,1H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of 2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 550.39 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111557041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).