5-[(3-bromoquinolin-8-yl)amino]pyrazine-2-carbothioamide

C14H10BrN5S — CID 116784609

IUPAC5-[(3-bromoquinolin-8-yl)amino]pyrazine-2-carbothioamide
SMILESNC(=S)c1cnc(Nc2cccc3cc(Br)cnc23)cn1
InChIInChI=1S/C14H10BrN5S/c15-9-4-8-2-1-3-10(13(8)19-5-9)20-12-7-17-11(6-18-12)14(16)21/h1-7H,(H2,16,21)(H,18,20)
InChIKeyLRKZNJXMXITNML-UHFFFAOYSA-N
MW360.24 g/mol
LogP3.17
Rot. Bonds3

About 5-[(3-bromoquinolin-8-yl)amino]pyrazine-2-carbothioamide

5-[(3-bromoquinolin-8-yl)amino]pyrazine-2-carbothioamide (PubChem CID 116784609) has the molecular formula C14H10BrN5S and a molecular weight of 360.24 g/mol. Its IUPAC name is 5-[(3-bromoquinolin-8-yl)amino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name5-[(3-bromoquinolin-8-yl)amino]pyrazine-2-carbothioamide
PubChem CID116784609
Molecular FormulaC14H10BrN5S
Molecular Weight360.24 g/mol
Exact Mass358.98
IUPAC Name5-[(3-bromoquinolin-8-yl)amino]pyrazine-2-carbothioamide
SMILESNC(=S)c1cnc(Nc2cccc3cc(Br)cnc23)cn1
InChIInChI=1S/C14H10BrN5S/c15-9-4-8-2-1-3-10(13(8)19-5-9)20-12-7-17-11(6-18-12)14(16)21/h1-7H,(H2,16,21)(H,18,20)
InChIKeyLRKZNJXMXITNML-UHFFFAOYSA-N
XLogP3.17
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromoquinolin-8-yl)amino]pyrazine-2-carbothioamide?
The IUPAC name of 5-[(3-bromoquinolin-8-yl)amino]pyrazine-2-carbothioamide (CID 116784609) is 5-[(3-bromoquinolin-8-yl)amino]pyrazine-2-carbothioamide.
What is the SMILES notation for 5-[(3-bromoquinolin-8-yl)amino]pyrazine-2-carbothioamide?
The canonical SMILES for 5-[(3-bromoquinolin-8-yl)amino]pyrazine-2-carbothioamide is NC(=S)c1cnc(Nc2cccc3cc(Br)cnc23)cn1.
What is the InChIKey of 5-[(3-bromoquinolin-8-yl)amino]pyrazine-2-carbothioamide?
The InChIKey is LRKZNJXMXITNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN5S/c15-9-4-8-2-1-3-10(13(8)19-5-9)20-12-7-17-11(6-18-12)14(16)21/h1-7H,(H2,16,21)(H,18,20).
What are the key properties of 5-[(3-bromoquinolin-8-yl)amino]pyrazine-2-carbothioamide?
5-[(3-bromoquinolin-8-yl)amino]pyrazine-2-carbothioamide has a molecular weight of 360.24 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromoquinolin-8-yl)amino]pyrazine-2-carbothioamide is sourced from PubChem (CID 116784609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).