N-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide

C17H28BrIN4OS — CID 111527736

IUPACN-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)Sc1ccc(Br)cc1)NCCNC(C)=O.I
InChIInChI=1S/C17H27BrN4OS.HI/c1-5-19-16(21-11-10-20-13(2)23)22-12-17(3,4)24-15-8-6-14(18)7-9-15;/h6-9H,5,10-12H2,1-4H3,(H,20,23)(H2,19,21,22);1H
InChIKeyKXEZPLBGLPTNEA-UHFFFAOYSA-N
MW543.31 g/mol
LogP3.63
Rot. Bonds8

About N-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide

N-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111527736) has the molecular formula C17H28BrIN4OS and a molecular weight of 543.31 g/mol. Its IUPAC name is N-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID111527736
Molecular FormulaC17H28BrIN4OS
Molecular Weight543.31 g/mol
Exact Mass542.02
IUPAC NameN-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)Sc1ccc(Br)cc1)NCCNC(C)=O.I
InChIInChI=1S/C17H27BrN4OS.HI/c1-5-19-16(21-11-10-20-13(2)23)22-12-17(3,4)24-15-8-6-14(18)7-9-15;/h6-9H,5,10-12H2,1-4H3,(H,20,23)(H2,19,21,22);1H
InChIKeyKXEZPLBGLPTNEA-UHFFFAOYSA-N
XLogP3.63
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.31
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111527747
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111527776
2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544622
N-[2-[[N-ethyl-N'-(2-ethyl-2-phenylbutyl)carbamimidoyl]amino]ethyl]acetamide
CID 111694390
tert-butyl N-[2-[[N'-(2-acetamidoethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884006
N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111610868
N-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111555116
4-bromo-N-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]benzamide
CID 111225655
N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide
CID 111987239
4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111629167
tert-butyl N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109418313
4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111527716

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111527736) is N-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is CCN/C(=N\CC(C)(C)Sc1ccc(Br)cc1)NCCNC(C)=O.I.
What is the InChIKey of N-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is KXEZPLBGLPTNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4OS.HI/c1-5-19-16(21-11-10-20-13(2)23)22-12-17(3,4)24-15-8-6-14(18)7-9-15;/h6-9H,5,10-12H2,1-4H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of N-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
N-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 543.31 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111527736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).