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

C14H15N3O2S — CID 86663387

IUPACS-prop-2-enyl 3-amino-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate
SMILESC=CCSC(=O)n1[nH]c(=O)c(-c2ccccc2C)c1N
InChIInChI=1S/C14H15N3O2S/c1-3-8-20-14(19)17-12(15)11(13(18)16-17)10-7-5-4-6-9(10)2/h3-7H,1,8,15H2,2H3,(H,16,18)
InChIKeyPUIBONOXSMACHY-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.62
Rot. Bonds3

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

S-prop-2-enyl 3-amino-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate (PubChem CID 86663387) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is S-prop-2-enyl 3-amino-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate.

Molecular Properties

Compound NameS-prop-2-enyl 3-amino-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate
PubChem CID86663387
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameS-prop-2-enyl 3-amino-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate
SMILESC=CCSC(=O)n1[nH]c(=O)c(-c2ccccc2C)c1N
InChIInChI=1S/C14H15N3O2S/c1-3-8-20-14(19)17-12(15)11(13(18)16-17)10-7-5-4-6-9(10)2/h3-7H,1,8,15H2,2H3,(H,16,18)
InChIKeyPUIBONOXSMACHY-UHFFFAOYSA-N
XLogP2.62
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-amino-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate?
The IUPAC name of S-prop-2-enyl 3-amino-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate (CID 86663387) is S-prop-2-enyl 3-amino-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate.
What is the SMILES notation for S-prop-2-enyl 3-amino-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate?
The canonical SMILES for S-prop-2-enyl 3-amino-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate is C=CCSC(=O)n1[nH]c(=O)c(-c2ccccc2C)c1N.
What is the InChIKey of S-prop-2-enyl 3-amino-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate?
The InChIKey is PUIBONOXSMACHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-3-8-20-14(19)17-12(15)11(13(18)16-17)10-7-5-4-6-9(10)2/h3-7H,1,8,15H2,2H3,(H,16,18).
What are the key properties of S-prop-2-enyl 3-amino-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate?
S-prop-2-enyl 3-amino-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate has a molecular weight of 289.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl 3-amino-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate is sourced from PubChem (CID 86663387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).