[benzamido(methylsulfanyl)methylidene]-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]azanium iodide

C15H18BrIN4OS2 — CID 20508641

IUPAC[benzamido(methylsulfanyl)methylidene]-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]azanium iodide
SMILESCS/C(NC(=O)c1ccccc1)=[NH+]\CCSCc1[nH]cnc1Br.[I-]
InChIInChI=1S/C15H17BrN4OS2.HI/c1-22-15(20-14(21)11-5-3-2-4-6-11)17-7-8-23-9-12-13(16)19-10-18-12;/h2-6,10H,7-9H2,1H3,(H,18,19)(H,17,20,21);1H
InChIKeyTZKOFFJXOMOWTQ-UHFFFAOYSA-N
MW541.28 g/mol
LogP-1.36
Rot. Bonds6

About [benzamido(methylsulfanyl)methylidene]-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]azanium iodide

[benzamido(methylsulfanyl)methylidene]-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]azanium iodide (PubChem CID 20508641) has the molecular formula C15H18BrIN4OS2 and a molecular weight of 541.28 g/mol. Its IUPAC name is [benzamido(methylsulfanyl)methylidene]-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]azanium iodide.

Molecular Properties

Compound Name[benzamido(methylsulfanyl)methylidene]-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]azanium iodide
PubChem CID20508641
Molecular FormulaC15H18BrIN4OS2
Molecular Weight541.28 g/mol
Exact Mass539.92
IUPAC Name[benzamido(methylsulfanyl)methylidene]-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]azanium iodide
SMILESCS/C(NC(=O)c1ccccc1)=[NH+]\CCSCc1[nH]cnc1Br.[I-]
InChIInChI=1S/C15H17BrN4OS2.HI/c1-22-15(20-14(21)11-5-3-2-4-6-11)17-7-8-23-9-12-13(16)19-10-18-12;/h2-6,10H,7-9H2,1H3,(H,18,19)(H,17,20,21);1H
InChIKeyTZKOFFJXOMOWTQ-UHFFFAOYSA-N
XLogP-1.36
TPSA71.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.28
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
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

[benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide
CID 20508681
(Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 23342758
methyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide
CID 173429929
methyl 3-benzamido-3-oxopropanoate
CID 11345054
methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate
CID 135408938
[benzamido(methylsulfanyl)methylidene]-benzoyl-ethylazanium
CID 54530082
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
methyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide
CID 173429898
N-(3-bromo-5-nitro-2-pyridinyl)benzamide
CID 19784083
N-benzoyl-3-bromobenzamide
CID 118577200
N-[(4-ethoxyphenyl)carbamoyl]benzamide
CID 2986057
N-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]benzamide
CID 778152

Frequently Asked Questions

What is the IUPAC name of [benzamido(methylsulfanyl)methylidene]-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]azanium iodide?
The IUPAC name of [benzamido(methylsulfanyl)methylidene]-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]azanium iodide (CID 20508641) is [benzamido(methylsulfanyl)methylidene]-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]azanium iodide.
What is the SMILES notation for [benzamido(methylsulfanyl)methylidene]-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]azanium iodide?
The canonical SMILES for [benzamido(methylsulfanyl)methylidene]-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]azanium iodide is CS/C(NC(=O)c1ccccc1)=[NH+]\CCSCc1[nH]cnc1Br.[I-].
What is the InChIKey of [benzamido(methylsulfanyl)methylidene]-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]azanium iodide?
The InChIKey is TZKOFFJXOMOWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4OS2.HI/c1-22-15(20-14(21)11-5-3-2-4-6-11)17-7-8-23-9-12-13(16)19-10-18-12;/h2-6,10H,7-9H2,1H3,(H,18,19)(H,17,20,21);1H.
What are the key properties of [benzamido(methylsulfanyl)methylidene]-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]azanium iodide?
[benzamido(methylsulfanyl)methylidene]-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]azanium iodide has a molecular weight of 541.28 g/mol, XLogP of -1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [benzamido(methylsulfanyl)methylidene]-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]azanium iodide is sourced from PubChem (CID 20508641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).