S-methyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate

C14H15Cl2N3O2S — CID 23118742

IUPACS-methyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
SMILESCSC(=O)n1c(N)c(-c2c(Cl)cccc2Cl)c(=O)n1C(C)C
InChIInChI=1S/C14H15Cl2N3O2S/c1-7(2)18-13(20)11(12(17)19(18)14(21)22-3)10-8(15)5-4-6-9(10)16/h4-7H,17H2,1-3H3
InChIKeyZFKHSFGPGIRIIO-UHFFFAOYSA-N
MW360.27 g/mol
LogP4.12
Rot. Bonds2

About S-methyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate

S-methyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate (PubChem CID 23118742) has the molecular formula C14H15Cl2N3O2S and a molecular weight of 360.27 g/mol. Its IUPAC name is S-methyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate.

Molecular Properties

Compound NameS-methyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
PubChem CID23118742
Molecular FormulaC14H15Cl2N3O2S
Molecular Weight360.27 g/mol
Exact Mass359.03
IUPAC NameS-methyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
SMILESCSC(=O)n1c(N)c(-c2c(Cl)cccc2Cl)c(=O)n1C(C)C
InChIInChI=1S/C14H15Cl2N3O2S/c1-7(2)18-13(20)11(12(17)19(18)14(21)22-3)10-8(15)5-4-6-9(10)16/h4-7H,17H2,1-3H3
InChIKeyZFKHSFGPGIRIIO-UHFFFAOYSA-N
XLogP4.12
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate?
The IUPAC name of S-methyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate (CID 23118742) is S-methyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate.
What is the SMILES notation for S-methyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate?
The canonical SMILES for S-methyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate is CSC(=O)n1c(N)c(-c2c(Cl)cccc2Cl)c(=O)n1C(C)C.
What is the InChIKey of S-methyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate?
The InChIKey is ZFKHSFGPGIRIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O2S/c1-7(2)18-13(20)11(12(17)19(18)14(21)22-3)10-8(15)5-4-6-9(10)16/h4-7H,17H2,1-3H3.
What are the key properties of S-methyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate?
S-methyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate has a molecular weight of 360.27 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate is sourced from PubChem (CID 23118742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).