1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide

C9H7BrN4S — CID 114654342

IUPAC1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1-c1ncc(Br)cn1
InChIInChI=1S/C9H7BrN4S/c10-6-4-12-9(13-5-6)14-3-1-2-7(14)8(11)15/h1-5H,(H2,11,15)
InChIKeyYZBIAWJHQMJRMI-UHFFFAOYSA-N
MW283.15 g/mol
LogP1.66
Rot. Bonds2

About 1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide

1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide (PubChem CID 114654342) has the molecular formula C9H7BrN4S and a molecular weight of 283.15 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide
PubChem CID114654342
Molecular FormulaC9H7BrN4S
Molecular Weight283.15 g/mol
Exact Mass281.96
IUPAC Name1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1-c1ncc(Br)cn1
InChIInChI=1S/C9H7BrN4S/c10-6-4-12-9(13-5-6)14-3-1-2-7(14)8(11)15/h1-5H,(H2,11,15)
InChIKeyYZBIAWJHQMJRMI-UHFFFAOYSA-N
XLogP1.66
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.15
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide (CID 114654342) is 1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide is NC(=S)c1cccn1-c1ncc(Br)cn1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide?
The InChIKey is YZBIAWJHQMJRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4S/c10-6-4-12-9(13-5-6)14-3-1-2-7(14)8(11)15/h1-5H,(H2,11,15).
What are the key properties of 1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide?
1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide has a molecular weight of 283.15 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide is sourced from PubChem (CID 114654342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).