S-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate

C16H21N3O2S — CID 23118734

IUPACS-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
SMILESCCC(C)n1c(=O)c(-c2ccccc2C)c(N)n1C(=O)SC
InChIInChI=1S/C16H21N3O2S/c1-5-11(3)18-15(20)13(12-9-7-6-8-10(12)2)14(17)19(18)16(21)22-4/h6-9,11H,5,17H2,1-4H3
InChIKeyODQPSOWCVRRTFQ-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.51
Rot. Bonds3

About S-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate

S-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate (PubChem CID 23118734) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is S-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate.

Molecular Properties

Compound NameS-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
PubChem CID23118734
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameS-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
SMILESCCC(C)n1c(=O)c(-c2ccccc2C)c(N)n1C(=O)SC
InChIInChI=1S/C16H21N3O2S/c1-5-11(3)18-15(20)13(12-9-7-6-8-10(12)2)14(17)19(18)16(21)22-4/h6-9,11H,5,17H2,1-4H3
InChIKeyODQPSOWCVRRTFQ-UHFFFAOYSA-N
XLogP3.51
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
The IUPAC name of S-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate (CID 23118734) is S-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate.
What is the SMILES notation for S-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
The canonical SMILES for S-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate is CCC(C)n1c(=O)c(-c2ccccc2C)c(N)n1C(=O)SC.
What is the InChIKey of S-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
The InChIKey is ODQPSOWCVRRTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-5-11(3)18-15(20)13(12-9-7-6-8-10(12)2)14(17)19(18)16(21)22-4/h6-9,11H,5,17H2,1-4H3.
What are the key properties of S-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
S-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate has a molecular weight of 319.43 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate is sourced from PubChem (CID 23118734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).