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

C11H11BrN4S — CID 115488785

IUPAC5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-carbothioamide
SMILESCc1nn(-c2ccc(C(N)=S)nc2)c(C)c1Br
InChIInChI=1S/C11H11BrN4S/c1-6-10(12)7(2)16(15-6)8-3-4-9(11(13)17)14-5-8/h3-5H,1-2H3,(H2,13,17)
InChIKeyMFIIOSZFTSECJP-UHFFFAOYSA-N
MW311.21 g/mol
LogP2.28
Rot. Bonds2

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

5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-carbothioamide (PubChem CID 115488785) has the molecular formula C11H11BrN4S and a molecular weight of 311.21 g/mol. Its IUPAC name is 5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-carbothioamide
PubChem CID115488785
Molecular FormulaC11H11BrN4S
Molecular Weight311.21 g/mol
Exact Mass309.99
IUPAC Name5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-carbothioamide
SMILESCc1nn(-c2ccc(C(N)=S)nc2)c(C)c1Br
InChIInChI=1S/C11H11BrN4S/c1-6-10(12)7(2)16(15-6)8-3-4-9(11(13)17)14-5-8/h3-5H,1-2H3,(H2,13,17)
InChIKeyMFIIOSZFTSECJP-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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Related Compounds

5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-carboximidamide
CID 115489734
5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylic acid
CID 115491057
[5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-pyridinyl]methanamine
CID 115487122
1-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-pyridinyl]ethanamine
CID 83127098
(1R)-1-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-pyridinyl]ethanol
CID 83125276
5-(4-chloro-3-methylpyrazol-1-yl)pyridine-2-carbothioamide
CID 115488791
2-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-3-carbothioamide
CID 62130588
5-(4-bromopyrazol-1-yl)pyridine-2-carbothioamide
CID 115488780
5-(2-methylimidazol-1-yl)pyridine-2-carbothioamide
CID 115488775
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
CID 62128723
(1R)-1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
CID 63369059
5-(4-ethyl-3,5-dimethylpyrazol-1-yl)pyridine-2-carboximidamide
CID 115489730

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-carbothioamide?
The IUPAC name of 5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-carbothioamide (CID 115488785) is 5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-carbothioamide?
The canonical SMILES for 5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-carbothioamide is Cc1nn(-c2ccc(C(N)=S)nc2)c(C)c1Br.
What is the InChIKey of 5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-carbothioamide?
The InChIKey is MFIIOSZFTSECJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4S/c1-6-10(12)7(2)16(15-6)8-3-4-9(11(13)17)14-5-8/h3-5H,1-2H3,(H2,13,17).
What are the key properties of 5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-carbothioamide?
5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-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 5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-carbothioamide is sourced from PubChem (CID 115488785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).