5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide

C16H21N3OS — CID 63752126

IUPAC5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(Oc2cccc(C(C)(C)C)c2)c1C(N)=S
InChIInChI=1S/C16H21N3OS/c1-10-13(14(17)21)15(19(5)18-10)20-12-8-6-7-11(9-12)16(2,3)4/h6-9H,1-5H3,(H2,17,21)
InChIKeyACQJELMGBFFEGG-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.45
Rot. Bonds3

About 5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide

5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63752126) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63752126
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(Oc2cccc(C(C)(C)C)c2)c1C(N)=S
InChIInChI=1S/C16H21N3OS/c1-10-13(14(17)21)15(19(5)18-10)20-12-8-6-7-11(9-12)16(2,3)4/h6-9H,1-5H3,(H2,17,21)
InChIKeyACQJELMGBFFEGG-UHFFFAOYSA-N
XLogP3.45
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.45
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 5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide (CID 63752126) is 5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(Oc2cccc(C(C)(C)C)c2)c1C(N)=S.
What is the InChIKey of 5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is ACQJELMGBFFEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-10-13(14(17)21)15(19(5)18-10)20-12-8-6-7-11(9-12)16(2,3)4/h6-9H,1-5H3,(H2,17,21).
What are the key properties of 5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide?
5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 303.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63752126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).