[amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium bromide

C8H6Br4Cl2N2S — CID 21407555

IUPAC[amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium bromide
SMILESNC(=[NH2+])SCc1c(Br)c(Cl)c(Br)c(Cl)c1Br.[Br-]
InChIInChI=1S/C8H5Br3Cl2N2S.BrH/c9-3-2(1-16-8(14)15)4(10)7(13)5(11)6(3)12;/h1H2,(H3,14,15);1H
InChIKeyLZHOISHJWAPHGR-UHFFFAOYSA-N
MW552.74 g/mol
LogP0.59
Rot. Bonds2

About [amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium bromide

[amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium bromide (PubChem CID 21407555) has the molecular formula C8H6Br4Cl2N2S and a molecular weight of 552.74 g/mol. Its IUPAC name is [amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium bromide.

Molecular Properties

Compound Name[amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium bromide
PubChem CID21407555
Molecular FormulaC8H6Br4Cl2N2S
Molecular Weight552.74 g/mol
Exact Mass547.64
IUPAC Name[amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium bromide
SMILESNC(=[NH2+])SCc1c(Br)c(Cl)c(Br)c(Cl)c1Br.[Br-]
InChIInChI=1S/C8H5Br3Cl2N2S.BrH/c9-3-2(1-16-8(14)15)4(10)7(13)5(11)6(3)12;/h1H2,(H3,14,15);1H
InChIKeyLZHOISHJWAPHGR-UHFFFAOYSA-N
XLogP0.59
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.74
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium bromide?
The IUPAC name of [amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium bromide (CID 21407555) is [amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium bromide.
What is the SMILES notation for [amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium bromide?
The canonical SMILES for [amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium bromide is NC(=[NH2+])SCc1c(Br)c(Cl)c(Br)c(Cl)c1Br.[Br-].
What is the InChIKey of [amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium bromide?
The InChIKey is LZHOISHJWAPHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br3Cl2N2S.BrH/c9-3-2(1-16-8(14)15)4(10)7(13)5(11)6(3)12;/h1H2,(H3,14,15);1H.
What are the key properties of [amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium bromide?
[amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium bromide has a molecular weight of 552.74 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium bromide is sourced from PubChem (CID 21407555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).