2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H27F2IN4O2S — CID 111842475

IUPAC2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N/Cc1ccccc1OC(F)F)NCCSc1ccccc1.I
InChIInChI=1S/C21H26F2N4O2S.HI/c1-27(2)19(28)15-26-21(24-12-13-30-17-9-4-3-5-10-17)25-14-16-8-6-7-11-18(16)29-20(22)23;/h3-11,20H,12-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyFITBGSRZGLPVJK-UHFFFAOYSA-N
MW564.44 g/mol
LogP3.82
Rot. Bonds10

About 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111842475) has the molecular formula C21H27F2IN4O2S and a molecular weight of 564.44 g/mol. Its IUPAC name is 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111842475
Molecular FormulaC21H27F2IN4O2S
Molecular Weight564.44 g/mol
Exact Mass564.09
IUPAC Name2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N/Cc1ccccc1OC(F)F)NCCSc1ccccc1.I
InChIInChI=1S/C21H26F2N4O2S.HI/c1-27(2)19(28)15-26-21(24-12-13-30-17-9-4-3-5-10-17)25-14-16-8-6-7-11-18(16)29-20(22)23;/h3-11,20H,12-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyFITBGSRZGLPVJK-UHFFFAOYSA-N
XLogP3.82
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769682
2-[[N'-[(2-fluorophenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111770087
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364859
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111863087
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842778
2-[[N'-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045779
2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045801
2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111983980
2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045922
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842624
2-[[N-butyl-N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365089
2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045994

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111842475) is 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N/Cc1ccccc1OC(F)F)NCCSc1ccccc1.I.
What is the InChIKey of 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is FITBGSRZGLPVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2S.HI/c1-27(2)19(28)15-26-21(24-12-13-30-17-9-4-3-5-10-17)25-14-16-8-6-7-11-18(16)29-20(22)23;/h3-11,20H,12-15H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 564.44 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111842475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).