2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H30BrIN4O2S — CID 111544622

IUPAC2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NCC(C)(C)Sc1ccc(Br)cc1.I
InChIInChI=1S/C18H29BrN4O2S.HI/c1-18(2,26-15-8-6-14(19)7-9-15)13-22-17(20-10-11-25-5)21-12-16(24)23(3)4;/h6-9H,10-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyWFAFYOGVBPCPPA-UHFFFAOYSA-N
MW573.34 g/mol
LogP3.21
Rot. Bonds9

About 2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111544622) has the molecular formula C18H30BrIN4O2S and a molecular weight of 573.34 g/mol. Its IUPAC name is 2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111544622
Molecular FormulaC18H30BrIN4O2S
Molecular Weight573.34 g/mol
Exact Mass572.03
IUPAC Name2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NCC(C)(C)Sc1ccc(Br)cc1.I
InChIInChI=1S/C18H29BrN4O2S.HI/c1-18(2,26-15-8-6-14(19)7-9-15)13-22-17(20-10-11-25-5)21-12-16(24)23(3)4;/h6-9H,10-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyWFAFYOGVBPCPPA-UHFFFAOYSA-N
XLogP3.21
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.34
LogP ≤ 53.21
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

1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111527756
2-[[(2-methoxyethylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111537621
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111544502
2-[[[(4-methoxy-2,2-dimethylbutyl)amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035328
N-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111527736
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 111465606
2-[[(2-methoxyethylamino)-(2-pyridin-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941875
2-[[(2-methoxyethylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111544849
2-[[(2-methoxyethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491566
2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365092
2-[[(cyclohexylmethylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491784
2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975874

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111544622) is 2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCN/C(=N\CC(=O)N(C)C)NCC(C)(C)Sc1ccc(Br)cc1.I.
What is the InChIKey of 2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is WFAFYOGVBPCPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O2S.HI/c1-18(2,26-15-8-6-14(19)7-9-15)13-22-17(20-10-11-25-5)21-12-16(24)23(3)4;/h6-9H,10-13H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 573.34 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111544622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).