1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide

C15H19N3O2S — CID 63756902

IUPAC1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide
SMILESCCCOc1ccccc1Oc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C15H19N3O2S/c1-4-9-19-11-7-5-6-8-12(11)20-15-13(14(16)21)10(2)17-18(15)3/h5-8H,4,9H2,1-3H3,(H2,16,21)
InChIKeyIPOXEWXUZXIUOH-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.94
Rot. Bonds6

About 1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide

1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide (PubChem CID 63756902) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide
PubChem CID63756902
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide
SMILESCCCOc1ccccc1Oc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C15H19N3O2S/c1-4-9-19-11-7-5-6-8-12(11)20-15-13(14(16)21)10(2)17-18(15)3/h5-8H,4,9H2,1-3H3,(H2,16,21)
InChIKeyIPOXEWXUZXIUOH-UHFFFAOYSA-N
XLogP2.94
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63758810
5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243667
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-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63750938
1,3-dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)pyrazole-4-carbothioamide
CID 63753156
5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243085
5-methoxy-1,3-dimethylpyrazole-4-carbothioamide
CID 63756722
1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide
CID 63758606
1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide
CID 63758793
3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide
CID 107108752
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-propoxyphenoxy)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide (CID 63756902) is 1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide is CCCOc1ccccc1Oc1c(C(N)=S)c(C)nn1C.
What is the InChIKey of 1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide?
The InChIKey is IPOXEWXUZXIUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-4-9-19-11-7-5-6-8-12(11)20-15-13(14(16)21)10(2)17-18(15)3/h5-8H,4,9H2,1-3H3,(H2,16,21).
What are the key properties of 1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide has a molecular weight of 305.40 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-propoxyphenoxy)pyrazole-4-carbothioamide is sourced from PubChem (CID 63756902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).