2-(4-bromopyrazol-1-yl)pyrimidine-4-carbothioamide

C8H6BrN5S — CID 107548304

IUPAC2-(4-bromopyrazol-1-yl)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(-n2cc(Br)cn2)n1
InChIInChI=1S/C8H6BrN5S/c9-5-3-12-14(4-5)8-11-2-1-6(13-8)7(10)15/h1-4H,(H2,10,15)
InChIKeyUFVIXIONBDOYQH-UHFFFAOYSA-N
MW284.14 g/mol
LogP1.06
Rot. Bonds2

About 2-(4-bromopyrazol-1-yl)pyrimidine-4-carbothioamide

2-(4-bromopyrazol-1-yl)pyrimidine-4-carbothioamide (PubChem CID 107548304) has the molecular formula C8H6BrN5S and a molecular weight of 284.14 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)pyrimidine-4-carbothioamide
PubChem CID107548304
Molecular FormulaC8H6BrN5S
Molecular Weight284.14 g/mol
Exact Mass282.95
IUPAC Name2-(4-bromopyrazol-1-yl)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(-n2cc(Br)cn2)n1
InChIInChI=1S/C8H6BrN5S/c9-5-3-12-14(4-5)8-11-2-1-6(13-8)7(10)15/h1-4H,(H2,10,15)
InChIKeyUFVIXIONBDOYQH-UHFFFAOYSA-N
XLogP1.06
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 51.06
H-Bond Donors ≤ 51
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 2-(4-bromopyrazol-1-yl)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(4-bromopyrazol-1-yl)pyrimidine-4-carbothioamide (CID 107548304) is 2-(4-bromopyrazol-1-yl)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)pyrimidine-4-carbothioamide is NC(=S)c1ccnc(-n2cc(Br)cn2)n1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)pyrimidine-4-carbothioamide?
The InChIKey is UFVIXIONBDOYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN5S/c9-5-3-12-14(4-5)8-11-2-1-6(13-8)7(10)15/h1-4H,(H2,10,15).
What are the key properties of 2-(4-bromopyrazol-1-yl)pyrimidine-4-carbothioamide?
2-(4-bromopyrazol-1-yl)pyrimidine-4-carbothioamide has a molecular weight of 284.14 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).