[4-(4-bromophenyl)-1,3-dithiol-2-ylidene]-diethylazanium

C13H15BrNS2+ — CID 3092494

IUPAC[4-(4-bromophenyl)-1,3-dithiol-2-ylidene]-diethylazanium
SMILESCC[N+](CC)=c1scc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C13H15BrNS2/c1-3-15(4-2)13-16-9-12(17-13)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3/q+1
InChIKeyASVGCBFEVLELDD-UHFFFAOYSA-N
MW329.31 g/mol
LogP4.05
Rot. Bonds3

About [4-(4-bromophenyl)-1,3-dithiol-2-ylidene]-diethylazanium

[4-(4-bromophenyl)-1,3-dithiol-2-ylidene]-diethylazanium (PubChem CID 3092494) has the molecular formula C13H15BrNS2+ and a molecular weight of 329.31 g/mol. Its IUPAC name is [4-(4-bromophenyl)-1,3-dithiol-2-ylidene]-diethylazanium.

Molecular Properties

Compound Name[4-(4-bromophenyl)-1,3-dithiol-2-ylidene]-diethylazanium
PubChem CID3092494
Molecular FormulaC13H15BrNS2+
Molecular Weight329.31 g/mol
Exact Mass327.98
IUPAC Name[4-(4-bromophenyl)-1,3-dithiol-2-ylidene]-diethylazanium
SMILESCC[N+](CC)=c1scc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C13H15BrNS2/c1-3-15(4-2)13-16-9-12(17-13)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3/q+1
InChIKeyASVGCBFEVLELDD-UHFFFAOYSA-N
XLogP4.05
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Thiazole, 4,5-dihydro-2-(4-bromophenyl)-
CID 3024539
2-(3-Bromophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide
CID 13425527
2-(Diethylamino)-4-phenyl-1,3-dithiol-1-ium
CID 911691
2-(3-Bromophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium
CID 13425528
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-diethylethanamine
CID 65670395
2-[(2-Bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-4,5-dihydro-1,3-thiazole
CID 75433966
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylethanamine
CID 80208928
(4R)-2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-4,5-dihydro-1,3-thiazole
CID 97065729
(4S)-2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-4,5-dihydro-1,3-thiazole
CID 97065730
2-[(3-Bromo-2-fluorophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole
CID 146023855
2-[(E)-2-(4-bromophenyl)ethenyl]-4,5-dihydro-1,3-thiazole
CID 11265641
(4-bromophenyl)methyl N,N-diethylcarbamodithioate
CID 15486284

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-1,3-dithiol-2-ylidene]-diethylazanium?
The IUPAC name of [4-(4-bromophenyl)-1,3-dithiol-2-ylidene]-diethylazanium (CID 3092494) is [4-(4-bromophenyl)-1,3-dithiol-2-ylidene]-diethylazanium.
What is the SMILES notation for [4-(4-bromophenyl)-1,3-dithiol-2-ylidene]-diethylazanium?
The canonical SMILES for [4-(4-bromophenyl)-1,3-dithiol-2-ylidene]-diethylazanium is CC[N+](CC)=c1scc(-c2ccc(Br)cc2)s1.
What is the InChIKey of [4-(4-bromophenyl)-1,3-dithiol-2-ylidene]-diethylazanium?
The InChIKey is ASVGCBFEVLELDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrNS2/c1-3-15(4-2)13-16-9-12(17-13)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3/q+1.
What are the key properties of [4-(4-bromophenyl)-1,3-dithiol-2-ylidene]-diethylazanium?
[4-(4-bromophenyl)-1,3-dithiol-2-ylidene]-diethylazanium has a molecular weight of 329.31 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)-1,3-dithiol-2-ylidene]-diethylazanium is sourced from PubChem (CID 3092494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).