2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C11H18BrIN4OS — CID 119132963

IUPAC2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)C)NCc1ccc(Br)s1.I
InChIInChI=1S/C11H17BrN4OS.HI/c1-13-11(15-7-10(17)16(2)3)14-6-8-4-5-9(12)18-8;/h4-5H,6-7H2,1-3H3,(H2,13,14,15);1H
InChIKeyXYZSCLTUVXZNKY-UHFFFAOYSA-N
MW461.17 g/mol
LogP1.88
Rot. Bonds4

About 2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 119132963) has the molecular formula C11H18BrIN4OS and a molecular weight of 461.17 g/mol. Its IUPAC name is 2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID119132963
Molecular FormulaC11H18BrIN4OS
Molecular Weight461.17 g/mol
Exact Mass459.94
IUPAC Name2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)C)NCc1ccc(Br)s1.I
InChIInChI=1S/C11H17BrN4OS.HI/c1-13-11(15-7-10(17)16(2)3)14-6-8-4-5-9(12)18-8;/h4-5H,6-7H2,1-3H3,(H2,13,14,15);1H
InChIKeyXYZSCLTUVXZNKY-UHFFFAOYSA-N
XLogP1.88
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.17
LogP ≤ 51.88
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

N,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 119133035
N,N-dimethyl-2-[[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 119133045
2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119114439
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126000
tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883485
1-[(5-bromothiophen-2-yl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975673
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111626768
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415172
N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
CID 119133044
1-[(5-bromothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141595
N-(5-bromo-2-methylphenyl)-2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 119132968
1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430767

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 119132963) is 2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is C/N=C(\NCC(=O)N(C)C)NCc1ccc(Br)s1.I.
What is the InChIKey of 2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is XYZSCLTUVXZNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4OS.HI/c1-13-11(15-7-10(17)16(2)3)14-6-8-4-5-9(12)18-8;/h4-5H,6-7H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 461.17 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 119132963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).