2-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-3-carbothioamide

C11H11BrN4S — CID 62130588

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-3-carbothioamide
SMILESCc1nn(-c2ncccc2C(N)=S)c(C)c1Br
InChIInChI=1S/C11H11BrN4S/c1-6-9(12)7(2)16(15-6)11-8(10(13)17)4-3-5-14-11/h3-5H,1-2H3,(H2,13,17)
InChIKeyAGOPQYJJHZRLTB-UHFFFAOYSA-N
MW311.21 g/mol
LogP2.28
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-3-carbothioamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-3-carbothioamide (PubChem CID 62130588) has the molecular formula C11H11BrN4S and a molecular weight of 311.21 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-3-carbothioamide
PubChem CID62130588
Molecular FormulaC11H11BrN4S
Molecular Weight311.21 g/mol
Exact Mass309.99
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-3-carbothioamide
SMILESCc1nn(-c2ncccc2C(N)=S)c(C)c1Br
InChIInChI=1S/C11H11BrN4S/c1-6-9(12)7(2)16(15-6)11-8(10(13)17)4-3-5-14-11/h3-5H,1-2H3,(H2,13,17)
InChIKeyAGOPQYJJHZRLTB-UHFFFAOYSA-N
XLogP2.28
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 52.28
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 2-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-3-carbothioamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-3-carbothioamide (CID 62130588) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-3-carbothioamide is Cc1nn(-c2ncccc2C(N)=S)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-3-carbothioamide?
The InChIKey is AGOPQYJJHZRLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4S/c1-6-9(12)7(2)16(15-6)11-8(10(13)17)4-3-5-14-11/h3-5H,1-2H3,(H2,13,17).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-3-carbothioamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-3-carbothioamide has a molecular weight of 311.21 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 62130588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).