S-(3-methylbut-3-enyl) 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate

C18H23N3O2S — CID 88539141

IUPACS-(3-methylbut-3-enyl) 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
SMILESC=C(C)CCSC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1CC
InChIInChI=1S/C18H23N3O2S/c1-5-20-17(22)15(14-9-7-6-8-13(14)4)16(19)21(20)18(23)24-11-10-12(2)3/h6-9H,2,5,10-11,19H2,1,3-4H3
InChIKeyQZIAGQOBVXTJOU-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.89
Rot. Bonds5

About S-(3-methylbut-3-enyl) 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate

S-(3-methylbut-3-enyl) 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate (PubChem CID 88539141) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is S-(3-methylbut-3-enyl) 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate.

Molecular Properties

Compound NameS-(3-methylbut-3-enyl) 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
PubChem CID88539141
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameS-(3-methylbut-3-enyl) 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
SMILESC=C(C)CCSC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1CC
InChIInChI=1S/C18H23N3O2S/c1-5-20-17(22)15(14-9-7-6-8-13(14)4)16(19)21(20)18(23)24-11-10-12(2)3/h6-9H,2,5,10-11,19H2,1,3-4H3
InChIKeyQZIAGQOBVXTJOU-UHFFFAOYSA-N
XLogP3.89
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of S-(3-methylbut-3-enyl) 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
The IUPAC name of S-(3-methylbut-3-enyl) 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate (CID 88539141) is S-(3-methylbut-3-enyl) 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate.
What is the SMILES notation for S-(3-methylbut-3-enyl) 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
The canonical SMILES for S-(3-methylbut-3-enyl) 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate is C=C(C)CCSC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1CC.
What is the InChIKey of S-(3-methylbut-3-enyl) 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
The InChIKey is QZIAGQOBVXTJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-5-20-17(22)15(14-9-7-6-8-13(14)4)16(19)21(20)18(23)24-11-10-12(2)3/h6-9H,2,5,10-11,19H2,1,3-4H3.
What are the key properties of S-(3-methylbut-3-enyl) 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
S-(3-methylbut-3-enyl) 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate has a molecular weight of 345.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methylbut-3-enyl) 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate is sourced from PubChem (CID 88539141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).