3-bromo-4-(3-propan-2-ylpyrazol-1-yl)benzenecarbothioamide

C13H14BrN3S — CID 82804190

IUPAC3-bromo-4-(3-propan-2-ylpyrazol-1-yl)benzenecarbothioamide
SMILESCC(C)c1ccn(-c2ccc(C(N)=S)cc2Br)n1
InChIInChI=1S/C13H14BrN3S/c1-8(2)11-5-6-17(16-11)12-4-3-9(13(15)18)7-10(12)14/h3-8H,1-2H3,(H2,15,18)
InChIKeyQABROKYUOGLDSF-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.39
Rot. Bonds3

About 3-bromo-4-(3-propan-2-ylpyrazol-1-yl)benzenecarbothioamide

3-bromo-4-(3-propan-2-ylpyrazol-1-yl)benzenecarbothioamide (PubChem CID 82804190) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 3-bromo-4-(3-propan-2-ylpyrazol-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(3-propan-2-ylpyrazol-1-yl)benzenecarbothioamide
PubChem CID82804190
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name3-bromo-4-(3-propan-2-ylpyrazol-1-yl)benzenecarbothioamide
SMILESCC(C)c1ccn(-c2ccc(C(N)=S)cc2Br)n1
InChIInChI=1S/C13H14BrN3S/c1-8(2)11-5-6-17(16-11)12-4-3-9(13(15)18)7-10(12)14/h3-8H,1-2H3,(H2,15,18)
InChIKeyQABROKYUOGLDSF-UHFFFAOYSA-N
XLogP3.39
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.39
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-bromo-4-(3-propan-2-ylpyrazol-1-yl)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(3-propan-2-ylpyrazol-1-yl)benzenecarbothioamide (CID 82804190) is 3-bromo-4-(3-propan-2-ylpyrazol-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(3-propan-2-ylpyrazol-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(3-propan-2-ylpyrazol-1-yl)benzenecarbothioamide is CC(C)c1ccn(-c2ccc(C(N)=S)cc2Br)n1.
What is the InChIKey of 3-bromo-4-(3-propan-2-ylpyrazol-1-yl)benzenecarbothioamide?
The InChIKey is QABROKYUOGLDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c1-8(2)11-5-6-17(16-11)12-4-3-9(13(15)18)7-10(12)14/h3-8H,1-2H3,(H2,15,18).
What are the key properties of 3-bromo-4-(3-propan-2-ylpyrazol-1-yl)benzenecarbothioamide?
3-bromo-4-(3-propan-2-ylpyrazol-1-yl)benzenecarbothioamide has a molecular weight of 324.25 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-propan-2-ylpyrazol-1-yl)benzenecarbothioamide is sourced from PubChem (CID 82804190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).