4-(4-bromopyrazol-1-yl)benzenecarbothioamide

C10H8BrN3S — CID 61034766

IUPAC4-(4-bromopyrazol-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(-n2cc(Br)cn2)cc1
InChIInChI=1S/C10H8BrN3S/c11-8-5-13-14(6-8)9-3-1-7(2-4-9)10(12)15/h1-6H,(H2,12,15)
InChIKeyBZQFRLYFCIJVHN-UHFFFAOYSA-N
MW282.17 g/mol
LogP2.27
Rot. Bonds2

About 4-(4-bromopyrazol-1-yl)benzenecarbothioamide

4-(4-bromopyrazol-1-yl)benzenecarbothioamide (PubChem CID 61034766) has the molecular formula C10H8BrN3S and a molecular weight of 282.17 g/mol. Its IUPAC name is 4-(4-bromopyrazol-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(4-bromopyrazol-1-yl)benzenecarbothioamide
PubChem CID61034766
Molecular FormulaC10H8BrN3S
Molecular Weight282.17 g/mol
Exact Mass280.96
IUPAC Name4-(4-bromopyrazol-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(-n2cc(Br)cn2)cc1
InChIInChI=1S/C10H8BrN3S/c11-8-5-13-14(6-8)9-3-1-7(2-4-9)10(12)15/h1-6H,(H2,12,15)
InChIKeyBZQFRLYFCIJVHN-UHFFFAOYSA-N
XLogP2.27
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(4-bromopyrazol-1-yl)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-bromopyrazol-1-yl)pyridine-2-carbothioamide
CID 115488780
4-bromo-1-(4-bromophenyl)pyrazole
CID 15940041
4-(4-bromopyrazol-1-yl)-N-methylbenzamide
CID 47027650
2-[4-(4-bromopyrazol-1-yl)phenyl]ethanol
CID 117420978
2-[4-(4-bromopyrazol-1-yl)phenyl]ethanamine
CID 63816251
2-(4-bromopyrazol-1-yl)-6-methylpyridine-4-carbothioamide
CID 114768034
2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid
CID 117476951
2-amino-5-(4-bromopyrazol-1-yl)phenol
CID 178025198
(E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine
CID 117445633
4-(4-bromopyrazol-1-yl)-2-(trifluoromethyl)benzamide
CID 54910433
2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide
CID 107929433
N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine
CID 61036315

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromopyrazol-1-yl)benzenecarbothioamide?
The IUPAC name of 4-(4-bromopyrazol-1-yl)benzenecarbothioamide (CID 61034766) is 4-(4-bromopyrazol-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-(4-bromopyrazol-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-(4-bromopyrazol-1-yl)benzenecarbothioamide is NC(=S)c1ccc(-n2cc(Br)cn2)cc1.
What is the InChIKey of 4-(4-bromopyrazol-1-yl)benzenecarbothioamide?
The InChIKey is BZQFRLYFCIJVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3S/c11-8-5-13-14(6-8)9-3-1-7(2-4-9)10(12)15/h1-6H,(H2,12,15).
What are the key properties of 4-(4-bromopyrazol-1-yl)benzenecarbothioamide?
4-(4-bromopyrazol-1-yl)benzenecarbothioamide has a molecular weight of 282.17 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromopyrazol-1-yl)benzenecarbothioamide is sourced from PubChem (CID 61034766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).