[4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium

C11H10BrN4O2S- — CID 163879048

IUPAC[4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium
SMILESCSc1ncc([NH+]([O-])[O-])c(Nc2cccc(Br)c2)n1
InChIInChI=1S/C11H10BrN4O2S/c1-19-11-13-6-9(16(17)18)10(15-11)14-8-4-2-3-7(12)5-8/h2-6,16H,1H3,(H,13,14,15)/q-1
InChIKeyPRLZUBNKFJHAKH-UHFFFAOYSA-N
MW342.20 g/mol
LogP2.22
Rot. Bonds4

About [4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium

[4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium (PubChem CID 163879048) has the molecular formula C11H10BrN4O2S- and a molecular weight of 342.20 g/mol. Its IUPAC name is [4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium.

Molecular Properties

Compound Name[4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium
PubChem CID163879048
Molecular FormulaC11H10BrN4O2S-
Molecular Weight342.20 g/mol
Exact Mass340.97
IUPAC Name[4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium
SMILESCSc1ncc([NH+]([O-])[O-])c(Nc2cccc(Br)c2)n1
InChIInChI=1S/C11H10BrN4O2S/c1-19-11-13-6-9(16(17)18)10(15-11)14-8-4-2-3-7(12)5-8/h2-6,16H,1H3,(H,13,14,15)/q-1
InChIKeyPRLZUBNKFJHAKH-UHFFFAOYSA-N
XLogP2.22
TPSA88.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium?
The IUPAC name of [4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium (CID 163879048) is [4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium.
What is the SMILES notation for [4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium?
The canonical SMILES for [4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium is CSc1ncc([NH+]([O-])[O-])c(Nc2cccc(Br)c2)n1.
What is the InChIKey of [4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium?
The InChIKey is PRLZUBNKFJHAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN4O2S/c1-19-11-13-6-9(16(17)18)10(15-11)14-8-4-2-3-7(12)5-8/h2-6,16H,1H3,(H,13,14,15)/q-1.
What are the key properties of [4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium?
[4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium has a molecular weight of 342.20 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium is sourced from PubChem (CID 163879048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).