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

C16H19N3O2S — CID 88539145

IUPACS-prop-2-enyl 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
SMILESC=CCSC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1CC
InChIInChI=1S/C16H19N3O2S/c1-4-10-22-16(21)19-14(17)13(15(20)18(19)5-2)12-9-7-6-8-11(12)3/h4,6-9H,1,5,10,17H2,2-3H3
InChIKeyKUJXQJVUNKCISS-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.11
Rot. Bonds4

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

S-prop-2-enyl 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate (PubChem CID 88539145) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is S-prop-2-enyl 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate.

Molecular Properties

Compound NameS-prop-2-enyl 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
PubChem CID88539145
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameS-prop-2-enyl 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
SMILESC=CCSC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1CC
InChIInChI=1S/C16H19N3O2S/c1-4-10-22-16(21)19-14(17)13(15(20)18(19)5-2)12-9-7-6-8-11(12)3/h4,6-9H,1,5,10,17H2,2-3H3
InChIKeyKUJXQJVUNKCISS-UHFFFAOYSA-N
XLogP3.11
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.11
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-prop-2-enyl 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
The IUPAC name of S-prop-2-enyl 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate (CID 88539145) is S-prop-2-enyl 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate.
What is the SMILES notation for S-prop-2-enyl 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
The canonical SMILES for S-prop-2-enyl 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate is C=CCSC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1CC.
What is the InChIKey of S-prop-2-enyl 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
The InChIKey is KUJXQJVUNKCISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-4-10-22-16(21)19-14(17)13(15(20)18(19)5-2)12-9-7-6-8-11(12)3/h4,6-9H,1,5,10,17H2,2-3H3.
What are the key properties of S-prop-2-enyl 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
S-prop-2-enyl 5-amino-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate has a molecular weight of 317.41 g/mol, XLogP of 3.11, 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-2-ethyl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate is sourced from PubChem (CID 88539145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).