2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide

C14H16BrN3OS — CID 62129736

IUPAC2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide
SMILESCc1nn(CCOc2ccccc2C(N)=S)c(C)c1Br
InChIInChI=1S/C14H16BrN3OS/c1-9-13(15)10(2)18(17-9)7-8-19-12-6-4-3-5-11(12)14(16)20/h3-6H,7-8H2,1-2H3,(H2,16,20)
InChIKeyORPANXMVYRDJGO-UHFFFAOYSA-N
MW354.27 g/mol
LogP2.98
Rot. Bonds5

About 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide

2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 62129736) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide
PubChem CID62129736
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Name2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide
SMILESCc1nn(CCOc2ccccc2C(N)=S)c(C)c1Br
InChIInChI=1S/C14H16BrN3OS/c1-9-13(15)10(2)18(17-9)7-8-19-12-6-4-3-5-11(12)14(16)20/h3-6H,7-8H2,1-2H3,(H2,16,20)
InChIKeyORPANXMVYRDJGO-UHFFFAOYSA-N
XLogP2.98
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide (CID 62129736) is 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide is Cc1nn(CCOc2ccccc2C(N)=S)c(C)c1Br.
What is the InChIKey of 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is ORPANXMVYRDJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c1-9-13(15)10(2)18(17-9)7-8-19-12-6-4-3-5-11(12)14(16)20/h3-6H,7-8H2,1-2H3,(H2,16,20).
What are the key properties of 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide?
2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 354.27 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 62129736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).