S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate

C17H21N3O2S — CID 11493665

IUPACS-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
SMILESC=CCSC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1C(C)C
InChIInChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3
InChIKeyUTOHZQYBSYOOGC-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.68
Rot. Bonds4

About S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate

S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate (PubChem CID 11493665) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate.

Molecular Properties

Compound NameS-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
PubChem CID11493665
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameS-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
SMILESC=CCSC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1C(C)C
InChIInChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3
InChIKeyUTOHZQYBSYOOGC-UHFFFAOYSA-N
XLogP3.68
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Amino-1,2-dihydro-2-isopropyl-4-(o-tolyl) pyrazol-3-one
CID 66669860
1-((2-Propenylthio)carbonyl)-4-(2-methylphenyl)-5-amino-1H-pyrazol-3-one
CID 86663387
5-Amino-4-(2-fluorophenyl)-1-propanoyl-2-propan-2-ylpyrazol-3-one
CID 9796053
1-Acetyl-5-amino-4-(2-fluorophenyl)-2-propan-2-ylpyrazol-3-one
CID 9882083
5-Amino-2-butan-2-yl-1-tert-butyl-4-(2-methylphenyl)pyrazol-3-one
CID 21699931
S-prop-2-enyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
CID 23118727
S-ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
CID 23118730
S-methyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
CID 23118734
S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-3-oxopyrazole-1-carbothioate
CID 23118735
Ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate
CID 23118737
S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
CID 23118738
Prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate
CID 23118739

Frequently Asked Questions

What is the IUPAC name of S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate?
The IUPAC name of S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate (CID 11493665) is S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate.
What is the SMILES notation for S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate?
The canonical SMILES for S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate is C=CCSC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1C(C)C.
What is the InChIKey of S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate?
The InChIKey is UTOHZQYBSYOOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3.
What are the key properties of S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate?
S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate has a molecular weight of 331.44 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate is sourced from PubChem (CID 11493665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).