4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide

C12H12BrN3OS — CID 114903777

IUPAC4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
SMILESCc1cc(Oc2cc(Br)ccc2C(N)=S)n(C)n1
InChIInChI=1S/C12H12BrN3OS/c1-7-5-11(16(2)15-7)17-10-6-8(13)3-4-9(10)12(14)18/h3-6H,1-2H3,(H2,14,18)
InChIKeyZPDYVMBAPUDGAM-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.92
Rot. Bonds3

About 4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide

4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide (PubChem CID 114903777) has the molecular formula C12H12BrN3OS and a molecular weight of 326.22 g/mol. Its IUPAC name is 4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
PubChem CID114903777
Molecular FormulaC12H12BrN3OS
Molecular Weight326.22 g/mol
Exact Mass324.99
IUPAC Name4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
SMILESCc1cc(Oc2cc(Br)ccc2C(N)=S)n(C)n1
InChIInChI=1S/C12H12BrN3OS/c1-7-5-11(16(2)15-7)17-10-6-8(13)3-4-9(10)12(14)18/h3-6H,1-2H3,(H2,14,18)
InChIKeyZPDYVMBAPUDGAM-UHFFFAOYSA-N
XLogP2.92
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 52.92
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

4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxy-N'-hydroxybenzenecarboximidamide
CID 114904345
[4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]methanamine
CID 114900847
3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
CID 81345906
4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
CID 81346371
4-(2,5-dimethylpyrazol-3-yl)oxy-2,6-dimethylpyridine-3-carbothioamide
CID 81346758
5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile
CID 114891082
2-chloro-6-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
CID 81346149
5-(2,5-dimethylpyrazol-3-yl)oxypyridine-2-carbothioamide
CID 113321067
2-(2,5-dimethylpyrazol-3-yl)oxy-6-methylpyrimidine-4-carbothioamide
CID 107548691
4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide
CID 107658112
5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide
CID 114892139
4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide
CID 114903739

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide?
The IUPAC name of 4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide (CID 114903777) is 4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide is Cc1cc(Oc2cc(Br)ccc2C(N)=S)n(C)n1.
What is the InChIKey of 4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide?
The InChIKey is ZPDYVMBAPUDGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS/c1-7-5-11(16(2)15-7)17-10-6-8(13)3-4-9(10)12(14)18/h3-6H,1-2H3,(H2,14,18).
What are the key properties of 4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide?
4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide has a molecular weight of 326.22 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide is sourced from PubChem (CID 114903777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).