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

C18H23N3O2S — CID 23118738

IUPACS-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
SMILESC=CCSC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1C(C)CC
InChIInChI=1S/C18H23N3O2S/c1-5-11-24-18(23)21-16(19)15(14-10-8-7-9-12(14)3)17(22)20(21)13(4)6-2/h5,7-10,13H,1,6,11,19H2,2-4H3
InChIKeyWDNNLMUNPHNEMM-UHFFFAOYSA-N
MW345.47 g/mol
LogP4.07
Rot. Bonds5

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

S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate (PubChem CID 23118738) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate.

Molecular Properties

Compound NameS-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
PubChem CID23118738
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameS-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate
SMILESC=CCSC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1C(C)CC
InChIInChI=1S/C18H23N3O2S/c1-5-11-24-18(23)21-16(19)15(14-10-8-7-9-12(14)3)17(22)20(21)13(4)6-2/h5,7-10,13H,1,6,11,19H2,2-4H3
InChIKeyWDNNLMUNPHNEMM-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
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-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
The IUPAC name of S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate (CID 23118738) is S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate.
What is the SMILES notation for S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
The canonical SMILES for S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate is C=CCSC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1C(C)CC.
What is the InChIKey of S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
The InChIKey is WDNNLMUNPHNEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-5-11-24-18(23)21-16(19)15(14-10-8-7-9-12(14)3)17(22)20(21)13(4)6-2/h5,7-10,13H,1,6,11,19H2,2-4H3.
What are the key properties of S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate?
S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate has a molecular weight of 345.47 g/mol, XLogP of 4.07, 5 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-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carbothioate is sourced from PubChem (CID 23118738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).