S-prop-2-enyl 3-methyl-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate

C15H16N2O2S — CID 25179252

IUPACS-prop-2-enyl 3-methyl-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate
SMILESC=CCSC(=O)n1[nH]c(=O)c(-c2ccccc2C)c1C
InChIInChI=1S/C15H16N2O2S/c1-4-9-20-15(19)17-11(3)13(14(18)16-17)12-8-6-5-7-10(12)2/h4-8H,1,9H2,2-3H3,(H,16,18)
InChIKeyRQIAFBJPDOOATR-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.35
Rot. Bonds3

About S-prop-2-enyl 3-methyl-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate

S-prop-2-enyl 3-methyl-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate (PubChem CID 25179252) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is S-prop-2-enyl 3-methyl-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate.

Molecular Properties

Compound NameS-prop-2-enyl 3-methyl-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate
PubChem CID25179252
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC NameS-prop-2-enyl 3-methyl-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate
SMILESC=CCSC(=O)n1[nH]c(=O)c(-c2ccccc2C)c1C
InChIInChI=1S/C15H16N2O2S/c1-4-9-20-15(19)17-11(3)13(14(18)16-17)12-8-6-5-7-10(12)2/h4-8H,1,9H2,2-3H3,(H,16,18)
InChIKeyRQIAFBJPDOOATR-UHFFFAOYSA-N
XLogP3.35
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-prop-2-enyl 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
CID 88539145
S-prop-2-enyl N-[5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazol-1-yl]carbamothioate
CID 172839902
prop-2-enyl 7-methyl-5-(2-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 156590627
2-methylphenol;3-prop-2-enylsulfanylprop-1-ene
CID 174364592
prop-2-enoic acid;bis(1,2-xylene)
CID 175543794
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
S-(3-methylbut-3-enyl) 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
CID 88539141
1-chloro-2-(2-methylphenyl)-3-prop-2-enoxybenzene
CID 69117900
1-tert-butyl-6-hydroxy-5-(2-methylphenyl)pyrimidine-2,4-dione
CID 115946021
2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
CID 84603555
6-hydroxy-1-(2-methylbutan-2-yl)-5-(2-methylphenyl)pyrimidine-2,4-dione
CID 115945847
ethene;1-methyl-2-(2-methylphenyl)benzene
CID 145078997

Frequently Asked Questions

What is the IUPAC name of S-prop-2-enyl 3-methyl-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate?
The IUPAC name of S-prop-2-enyl 3-methyl-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate (CID 25179252) is S-prop-2-enyl 3-methyl-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate.
What is the SMILES notation for S-prop-2-enyl 3-methyl-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate?
The canonical SMILES for S-prop-2-enyl 3-methyl-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate is C=CCSC(=O)n1[nH]c(=O)c(-c2ccccc2C)c1C.
What is the InChIKey of S-prop-2-enyl 3-methyl-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate?
The InChIKey is RQIAFBJPDOOATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-4-9-20-15(19)17-11(3)13(14(18)16-17)12-8-6-5-7-10(12)2/h4-8H,1,9H2,2-3H3,(H,16,18).
What are the key properties of S-prop-2-enyl 3-methyl-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate?
S-prop-2-enyl 3-methyl-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate has a molecular weight of 288.37 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl 3-methyl-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate is sourced from PubChem (CID 25179252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).