2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C18H24FIN4OS — CID 111364822

IUPAC2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1ccc(C/N=C(\NCC(=O)N(C)C)NCc2cccs2)cc1F.I
InChIInChI=1S/C18H23FN4OS.HI/c1-13-6-7-14(9-16(13)19)10-20-18(22-12-17(24)23(2)3)21-11-15-5-4-8-25-15;/h4-9H,10-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyLNOPZGBMHGQNBY-UHFFFAOYSA-N
MW490.39 g/mol
LogP3.14
Rot. Bonds6

About 2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111364822) has the molecular formula C18H24FIN4OS and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111364822
Molecular FormulaC18H24FIN4OS
Molecular Weight490.39 g/mol
Exact Mass490.07
IUPAC Name2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1ccc(C/N=C(\NCC(=O)N(C)C)NCc2cccs2)cc1F.I
InChIInChI=1S/C18H23FN4OS.HI/c1-13-6-7-14(9-16(13)19)10-20-18(22-12-17(24)23(2)3)21-11-15-5-4-8-25-15;/h4-9H,10-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyLNOPZGBMHGQNBY-UHFFFAOYSA-N
XLogP3.14
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
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'-[(4-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111184007
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111360378
2-[[N'-[(3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111251060
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364825
2-[[N'-[(4-chlorophenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111860348
2-[[N'-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111175648
N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 110047086
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545804
2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364010
2-[[N'-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111175649
2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364667
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794830

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111364822) is 2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is Cc1ccc(C/N=C(\NCC(=O)N(C)C)NCc2cccs2)cc1F.I.
What is the InChIKey of 2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is LNOPZGBMHGQNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4OS.HI/c1-13-6-7-14(9-16(13)19)10-20-18(22-12-17(24)23(2)3)21-11-15-5-4-8-25-15;/h4-9H,10-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111364822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).