2-bromo-6-(3,5-diethylpyrazol-1-yl)benzenecarbothioamide

C14H16BrN3S — CID 114882799

IUPAC2-bromo-6-(3,5-diethylpyrazol-1-yl)benzenecarbothioamide
SMILESCCc1cc(CC)n(-c2cccc(Br)c2C(N)=S)n1
InChIInChI=1S/C14H16BrN3S/c1-3-9-8-10(4-2)18(17-9)12-7-5-6-11(15)13(12)14(16)19/h5-8H,3-4H2,1-2H3,(H2,16,19)
InChIKeyGLKMJXBVSWHXDJ-UHFFFAOYSA-N
MW338.27 g/mol
LogP3.39
Rot. Bonds4

About 2-bromo-6-(3,5-diethylpyrazol-1-yl)benzenecarbothioamide

2-bromo-6-(3,5-diethylpyrazol-1-yl)benzenecarbothioamide (PubChem CID 114882799) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 2-bromo-6-(3,5-diethylpyrazol-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(3,5-diethylpyrazol-1-yl)benzenecarbothioamide
PubChem CID114882799
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC Name2-bromo-6-(3,5-diethylpyrazol-1-yl)benzenecarbothioamide
SMILESCCc1cc(CC)n(-c2cccc(Br)c2C(N)=S)n1
InChIInChI=1S/C14H16BrN3S/c1-3-9-8-10(4-2)18(17-9)12-7-5-6-11(15)13(12)14(16)19/h5-8H,3-4H2,1-2H3,(H2,16,19)
InChIKeyGLKMJXBVSWHXDJ-UHFFFAOYSA-N
XLogP3.39
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
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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Related Compounds

1-(2-bromophenyl)-3-ethylpyrazol-5-amine
CID 82091920
2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide
CID 107282940
(1R)-1-[2-(3,5-diethylpyrazol-1-yl)phenyl]ethanol
CID 82694027
1-[2-(3,5-diethylpyrazol-1-yl)phenyl]ethanamine
CID 82694023
2-bromo-4-(3,5-diethylpyrazol-1-yl)benzenecarboximidamide
CID 107279465
5-bromo-1-(3,5-diethylpyrazol-1-yl)isoquinoline
CID 106543709
(1S)-1-[2-(3,5-diethylpyrazol-1-yl)-6-fluorophenyl]ethanol
CID 82695199
2-(azetidin-1-yl)-6-bromobenzenecarbothioamide
CID 130547148
5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid
CID 114896077
2-bromo-6-(3-propylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882699
1-[2-chloro-6-(3,5-diethylpyrazol-1-yl)phenyl]butan-2-amine
CID 82699665
3-chloro-4-(3,5-diethylpyrazol-1-yl)benzamide
CID 82700552

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3,5-diethylpyrazol-1-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(3,5-diethylpyrazol-1-yl)benzenecarbothioamide (CID 114882799) is 2-bromo-6-(3,5-diethylpyrazol-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(3,5-diethylpyrazol-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(3,5-diethylpyrazol-1-yl)benzenecarbothioamide is CCc1cc(CC)n(-c2cccc(Br)c2C(N)=S)n1.
What is the InChIKey of 2-bromo-6-(3,5-diethylpyrazol-1-yl)benzenecarbothioamide?
The InChIKey is GLKMJXBVSWHXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c1-3-9-8-10(4-2)18(17-9)12-7-5-6-11(15)13(12)14(16)19/h5-8H,3-4H2,1-2H3,(H2,16,19).
What are the key properties of 2-bromo-6-(3,5-diethylpyrazol-1-yl)benzenecarbothioamide?
2-bromo-6-(3,5-diethylpyrazol-1-yl)benzenecarbothioamide has a molecular weight of 338.27 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3,5-diethylpyrazol-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114882799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).