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

C8H6Br3Cl3N2S — CID 21407557

IUPAC[amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride
SMILESNC(=[NH2+])SCc1c(Br)c(Cl)c(Br)c(Cl)c1Br.[Cl-]
InChIInChI=1S/C8H5Br3Cl2N2S.ClH/c9-3-2(1-16-8(14)15)4(10)7(13)5(11)6(3)12;/h1H2,(H3,14,15);1H
InChIKeyFEDFHXNNDQZEMR-UHFFFAOYSA-N
MW508.29 g/mol
LogP0.59
Rot. Bonds2

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

[amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride (PubChem CID 21407557) has the molecular formula C8H6Br3Cl3N2S and a molecular weight of 508.29 g/mol. Its IUPAC name is [amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride.

Molecular Properties

Compound Name[amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride
PubChem CID21407557
Molecular FormulaC8H6Br3Cl3N2S
Molecular Weight508.29 g/mol
Exact Mass503.69
IUPAC Name[amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride
SMILESNC(=[NH2+])SCc1c(Br)c(Cl)c(Br)c(Cl)c1Br.[Cl-]
InChIInChI=1S/C8H5Br3Cl2N2S.ClH/c9-3-2(1-16-8(14)15)4(10)7(13)5(11)6(3)12;/h1H2,(H3,14,15);1H
InChIKeyFEDFHXNNDQZEMR-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 ≤ 500508.29
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 chloride?
The IUPAC name of [amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride (CID 21407557) is [amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride.
What is the SMILES notation for [amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride?
The canonical SMILES for [amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride is NC(=[NH2+])SCc1c(Br)c(Cl)c(Br)c(Cl)c1Br.[Cl-].
What is the InChIKey of [amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride?
The InChIKey is FEDFHXNNDQZEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br3Cl2N2S.ClH/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 chloride?
[amino-[(2,4,6-tribromo-3,5-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride has a molecular weight of 508.29 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 chloride is sourced from PubChem (CID 21407557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).