5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide

C14H16ClN3OS — CID 63757074

IUPAC5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1cc(Cl)cc(C)c1Oc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C14H16ClN3OS/c1-7-5-10(15)6-8(2)12(7)19-14-11(13(16)20)9(3)17-18(14)4/h5-6H,1-4H3,(H2,16,20)
InChIKeyJSSNUBAEUFEOMW-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.43
Rot. Bonds3

About 5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide

5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63757074) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63757074
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1cc(Cl)cc(C)c1Oc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C14H16ClN3OS/c1-7-5-10(15)6-8(2)12(7)19-14-11(13(16)20)9(3)17-18(14)4/h5-6H,1-4H3,(H2,16,20)
InChIKeyJSSNUBAEUFEOMW-UHFFFAOYSA-N
XLogP3.43
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.43
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-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide (CID 63757074) is 5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide is Cc1cc(Cl)cc(C)c1Oc1c(C(N)=S)c(C)nn1C.
What is the InChIKey of 5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is JSSNUBAEUFEOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-7-5-10(15)6-8(2)12(7)19-14-11(13(16)20)9(3)17-18(14)4/h5-6H,1-4H3,(H2,16,20).
What are the key properties of 5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide?
5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 309.82 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63757074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).