2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C13H19ClF3IN4OS — CID 111501242

IUPAC2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)N(C)Cc1ccc(Cl)s1.I
InChIInChI=1S/C13H18ClF3N4OS.HI/c1-18-12(20(2)7-9-4-5-10(14)23-9)19-6-11(22)21(3)8-13(15,16)17;/h4-5H,6-8H2,1-3H3,(H,18,19);1H
InChIKeyWAVBNEJKSVOQOF-UHFFFAOYSA-N
MW498.74 g/mol
LogP3.05
Rot. Bonds5

About 2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111501242) has the molecular formula C13H19ClF3IN4OS and a molecular weight of 498.74 g/mol. Its IUPAC name is 2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111501242
Molecular FormulaC13H19ClF3IN4OS
Molecular Weight498.74 g/mol
Exact Mass498.00
IUPAC Name2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)N(C)Cc1ccc(Cl)s1.I
InChIInChI=1S/C13H18ClF3N4OS.HI/c1-18-12(20(2)7-9-4-5-10(14)23-9)19-6-11(22)21(3)8-13(15,16)17;/h4-5H,6-8H2,1-3H3,(H,18,19);1H
InChIKeyWAVBNEJKSVOQOF-UHFFFAOYSA-N
XLogP3.05
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.74
LogP ≤ 53.05
H-Bond Donors ≤ 51
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

1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984695
N-[2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111363291
2-(carbamoylamino)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 167865036
N-[(5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62491611
1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine
CID 119132914
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392571
N-[(5-chlorothiophen-2-yl)methyl]-2,2,3,3,3-pentafluoro-N-methylpropanamide
CID 114038099
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
CID 60951660
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111363222
2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501745
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine
CID 119153470
2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500206

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111501242) is 2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)N(C)Cc1ccc(Cl)s1.I.
What is the InChIKey of 2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is WAVBNEJKSVOQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N4OS.HI/c1-18-12(20(2)7-9-4-5-10(14)23-9)19-6-11(22)21(3)8-13(15,16)17;/h4-5H,6-8H2,1-3H3,(H,18,19);1H.
What are the key properties of 2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 498.74 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111501242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).