4-(5-bromopyrimidin-2-yl)sulfanylaniline

C10H8BrN3S — CID 2761043

IUPAC4-(5-bromopyrimidin-2-yl)sulfanylaniline
SMILESNc1ccc(Sc2ncc(Br)cn2)cc1
InChIInChI=1S/C10H8BrN3S/c11-7-5-13-10(14-6-7)15-9-3-1-8(12)2-4-9/h1-6H,12H2
InChIKeyRXDXNLRTAYPJFH-UHFFFAOYSA-N
MW282.17 g/mol
LogP2.97
Rot. Bonds2

About 4-(5-bromopyrimidin-2-yl)sulfanylaniline

4-(5-bromopyrimidin-2-yl)sulfanylaniline (PubChem CID 2761043) has the molecular formula C10H8BrN3S and a molecular weight of 282.17 g/mol. Its IUPAC name is 4-(5-bromopyrimidin-2-yl)sulfanylaniline.

Molecular Properties

Compound Name4-(5-bromopyrimidin-2-yl)sulfanylaniline
PubChem CID2761043
Molecular FormulaC10H8BrN3S
Molecular Weight282.17 g/mol
Exact Mass280.96
IUPAC Name4-(5-bromopyrimidin-2-yl)sulfanylaniline
SMILESNc1ccc(Sc2ncc(Br)cn2)cc1
InChIInChI=1S/C10H8BrN3S/c11-7-5-13-10(14-6-7)15-9-3-1-8(12)2-4-9/h1-6H,12H2
InChIKeyRXDXNLRTAYPJFH-UHFFFAOYSA-N
XLogP2.97
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopyrimidin-2-yl)sulfanylaniline?
The IUPAC name of 4-(5-bromopyrimidin-2-yl)sulfanylaniline (CID 2761043) is 4-(5-bromopyrimidin-2-yl)sulfanylaniline.
What is the SMILES notation for 4-(5-bromopyrimidin-2-yl)sulfanylaniline?
The canonical SMILES for 4-(5-bromopyrimidin-2-yl)sulfanylaniline is Nc1ccc(Sc2ncc(Br)cn2)cc1.
What is the InChIKey of 4-(5-bromopyrimidin-2-yl)sulfanylaniline?
The InChIKey is RXDXNLRTAYPJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3S/c11-7-5-13-10(14-6-7)15-9-3-1-8(12)2-4-9/h1-6H,12H2.
What are the key properties of 4-(5-bromopyrimidin-2-yl)sulfanylaniline?
4-(5-bromopyrimidin-2-yl)sulfanylaniline has a molecular weight of 282.17 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrimidin-2-yl)sulfanylaniline is sourced from PubChem (CID 2761043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).