3-(4-bromopyrazol-1-yl)propanethioamide

C6H8BrN3S — CID 61035415

IUPAC3-(4-bromopyrazol-1-yl)propanethioamide
SMILESNC(=S)CCn1cc(Br)cn1
InChIInChI=1S/C6H8BrN3S/c7-5-3-9-10(4-5)2-1-6(8)11/h3-4H,1-2H2,(H2,8,11)
InChIKeyGJZQDGZDXZXZFJ-UHFFFAOYSA-N
MW234.12 g/mol
LogP1.32
Rot. Bonds3

About 3-(4-bromopyrazol-1-yl)propanethioamide

3-(4-bromopyrazol-1-yl)propanethioamide (PubChem CID 61035415) has the molecular formula C6H8BrN3S and a molecular weight of 234.12 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)propanethioamide
PubChem CID61035415
Molecular FormulaC6H8BrN3S
Molecular Weight234.12 g/mol
Exact Mass232.96
IUPAC Name3-(4-bromopyrazol-1-yl)propanethioamide
SMILESNC(=S)CCn1cc(Br)cn1
InChIInChI=1S/C6H8BrN3S/c7-5-3-9-10(4-5)2-1-6(8)11/h3-4H,1-2H2,(H2,8,11)
InChIKeyGJZQDGZDXZXZFJ-UHFFFAOYSA-N
XLogP1.32
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.12
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(4-bromopyrazol-1-yl)propanethioamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)propanethioamide (CID 61035415) is 3-(4-bromopyrazol-1-yl)propanethioamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)propanethioamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)propanethioamide is NC(=S)CCn1cc(Br)cn1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)propanethioamide?
The InChIKey is GJZQDGZDXZXZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3S/c7-5-3-9-10(4-5)2-1-6(8)11/h3-4H,1-2H2,(H2,8,11).
What are the key properties of 3-(4-bromopyrazol-1-yl)propanethioamide?
3-(4-bromopyrazol-1-yl)propanethioamide has a molecular weight of 234.12 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)propanethioamide is sourced from PubChem (CID 61035415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).