5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide

C13H14BrN3OS — CID 114892301

IUPAC5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide
SMILESCC(C)n1cc(Oc2ccc(Br)cc2C(N)=S)cn1
InChIInChI=1S/C13H14BrN3OS/c1-8(2)17-7-10(6-16-17)18-12-4-3-9(14)5-11(12)13(15)19/h3-8H,1-2H3,(H2,15,19)
InChIKeySNFVPCIFTVMWTB-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.65
Rot. Bonds4

About 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide

5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide (PubChem CID 114892301) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide
PubChem CID114892301
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide
SMILESCC(C)n1cc(Oc2ccc(Br)cc2C(N)=S)cn1
InChIInChI=1S/C13H14BrN3OS/c1-8(2)17-7-10(6-16-17)18-12-4-3-9(14)5-11(12)13(15)19/h3-8H,1-2H3,(H2,15,19)
InChIKeySNFVPCIFTVMWTB-UHFFFAOYSA-N
XLogP3.65
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.65
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-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800549
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile
CID 114891103
4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole
CID 107089280
5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide
CID 116801481
(1R)-1-[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanol
CID 104893650
(1R)-1-[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 104893574
[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine
CID 116800206
5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
CID 114892189
5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide
CID 114892284
5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide
CID 114892255
3,6-dichloro-4-(1-propan-2-ylpyrazol-4-yl)oxypyridazine
CID 116801133
N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine
CID 116802340

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide?
The IUPAC name of 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide (CID 114892301) is 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide is CC(C)n1cc(Oc2ccc(Br)cc2C(N)=S)cn1.
What is the InChIKey of 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide?
The InChIKey is SNFVPCIFTVMWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-8(2)17-7-10(6-16-17)18-12-4-3-9(14)5-11(12)13(15)19/h3-8H,1-2H3,(H2,15,19).
What are the key properties of 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide?
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide has a molecular weight of 340.25 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide is sourced from PubChem (CID 114892301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).