2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C15H24BrIN4OS — CID 111363462

IUPAC2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N(C)Cc1ccc(Br)s1.I
InChIInChI=1S/C15H23BrN4OS.HI/c1-11(2)8-17-15(18-9-14(21)19(3)4)20(5)10-12-6-7-13(16)22-12;/h6-7H,1,8-10H2,2-5H3,(H,17,18);1H
InChIKeyVUUVXLRCJFICEX-UHFFFAOYSA-N
MW515.26 g/mol
LogP3.17
Rot. Bonds6

About 2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111363462) has the molecular formula C15H24BrIN4OS and a molecular weight of 515.26 g/mol. Its IUPAC name is 2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111363462
Molecular FormulaC15H24BrIN4OS
Molecular Weight515.26 g/mol
Exact Mass513.99
IUPAC Name2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N(C)Cc1ccc(Br)s1.I
InChIInChI=1S/C15H23BrN4OS.HI/c1-11(2)8-17-15(18-9-14(21)19(3)4)20(5)10-12-6-7-13(16)22-12;/h6-7H,1,8-10H2,2-5H3,(H,17,18);1H
InChIKeyVUUVXLRCJFICEX-UHFFFAOYSA-N
XLogP3.17
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.26
LogP ≤ 53.17
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038113
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]acetamide
CID 111375888
N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 110047354
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110038808
N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111414642
2-[[[2-(4-fluorophenoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111419028
N,N-dimethyl-2-[[[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 110049164
2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119132963
N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517245
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N,N-dimethylacetamide
CID 60670568
2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111276358

Frequently Asked Questions

What is the IUPAC name of 2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111363462) is 2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)N(C)Cc1ccc(Br)s1.I.
What is the InChIKey of 2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is VUUVXLRCJFICEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4OS.HI/c1-11(2)8-17-15(18-9-14(21)19(3)4)20(5)10-12-6-7-13(16)22-12;/h6-7H,1,8-10H2,2-5H3,(H,17,18);1H.
What are the key properties of 2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 515.26 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111363462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).