N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide

C17H28BrIN4OS — CID 111611749

IUPACN-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cc(Br)ccc1C)NCC(C)(C)SC.I
InChIInChI=1S/C17H27BrN4OS.HI/c1-6-19-16(21-11-17(3,4)24-5)20-10-15(23)22-14-9-13(18)8-7-12(14)2;/h7-9H,6,10-11H2,1-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeyNMKNNOLDOBVBCF-UHFFFAOYSA-N
MW543.31 g/mol
LogP4.01
Rot. Bonds7

About N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide

N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111611749) has the molecular formula C17H28BrIN4OS and a molecular weight of 543.31 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide
PubChem CID111611749
Molecular FormulaC17H28BrIN4OS
Molecular Weight543.31 g/mol
Exact Mass542.02
IUPAC NameN-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cc(Br)ccc1C)NCC(C)(C)SC.I
InChIInChI=1S/C17H27BrN4OS.HI/c1-6-19-16(21-11-17(3,4)24-5)20-10-15(23)22-14-9-13(18)8-7-12(14)2;/h7-9H,6,10-11H2,1-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeyNMKNNOLDOBVBCF-UHFFFAOYSA-N
XLogP4.01
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.31
LogP ≤ 54.01
H-Bond Donors ≤ 53
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-[bis(ethylamino)methylideneamino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide
CID 110926492
N-(5-bromo-2-methylphenyl)-2-[[(tert-butylamino)-(ethylamino)methylidene]amino]acetamide
CID 110965742
N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111716675
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide
CID 111848758
N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 110944549
N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928144
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide
CID 111713186
2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111610337
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111178327
N-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111940884
2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111609466
2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide
CID 111093213

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide (CID 111611749) is N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1cc(Br)ccc1C)NCC(C)(C)SC.I.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is NMKNNOLDOBVBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4OS.HI/c1-6-19-16(21-11-17(3,4)24-5)20-10-15(23)22-14-9-13(18)8-7-12(14)2;/h7-9H,6,10-11H2,1-5H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide?
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 543.31 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111611749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).