1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide

C16H21N3OS — CID 63753156

IUPAC1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide
SMILESCc1ccc(C(C)C)cc1Oc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C16H21N3OS/c1-9(2)12-7-6-10(3)13(8-12)20-16-14(15(17)21)11(4)18-19(16)5/h6-9H,1-5H3,(H2,17,21)
InChIKeyRKPGZMZKHOXUNU-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.59
Rot. Bonds4

About 1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide

1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide (PubChem CID 63753156) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide
PubChem CID63753156
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide
SMILESCc1ccc(C(C)C)cc1Oc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C16H21N3OS/c1-9(2)12-7-6-10(3)13(8-12)20-16-14(15(17)21)11(4)18-19(16)5/h6-9H,1-5H3,(H2,17,21)
InChIKeyRKPGZMZKHOXUNU-UHFFFAOYSA-N
XLogP3.59
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.59
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

5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243667
5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243085
5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63757074
5-(4-chloro-3,5-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63752296
5-(2,5-dimethylphenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 76952252
5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63750938
1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide
CID 63756902
5-methoxy-1,3-dimethylpyrazole-4-carbothioamide
CID 63756722
1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide
CID 66277617
5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide
CID 63750941
1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide
CID 63751456
5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63752126

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide (CID 63753156) is 1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide is Cc1ccc(C(C)C)cc1Oc1c(C(N)=S)c(C)nn1C.
What is the InChIKey of 1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide?
The InChIKey is RKPGZMZKHOXUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-9(2)12-7-6-10(3)13(8-12)20-16-14(15(17)21)11(4)18-19(16)5/h6-9H,1-5H3,(H2,17,21).
What are the key properties of 1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide has a molecular weight of 303.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide is sourced from PubChem (CID 63753156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).