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

C17H20ClN3O2S — CID 23118735

IUPACS-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-3-oxopyrazole-1-carbothioate
SMILESC=CCSC(=O)n1c(N)c(-c2ccccc2Cl)c(=O)n1C(C)CC
InChIInChI=1S/C17H20ClN3O2S/c1-4-10-24-17(23)21-15(19)14(12-8-6-7-9-13(12)18)16(22)20(21)11(3)5-2/h4,6-9,11H,1,5,10,19H2,2-3H3
InChIKeyMTHXHJGEBXQYOL-UHFFFAOYSA-N
MW365.89 g/mol
LogP4.41
Rot. Bonds5

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

S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-3-oxopyrazole-1-carbothioate (PubChem CID 23118735) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-3-oxopyrazole-1-carbothioate.

Molecular Properties

Compound NameS-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-3-oxopyrazole-1-carbothioate
PubChem CID23118735
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC NameS-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-3-oxopyrazole-1-carbothioate
SMILESC=CCSC(=O)n1c(N)c(-c2ccccc2Cl)c(=O)n1C(C)CC
InChIInChI=1S/C17H20ClN3O2S/c1-4-10-24-17(23)21-15(19)14(12-8-6-7-9-13(12)18)16(22)20(21)11(3)5-2/h4,6-9,11H,1,5,10,19H2,2-3H3
InChIKeyMTHXHJGEBXQYOL-UHFFFAOYSA-N
XLogP4.41
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 54.41
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-chlorophenyl)-3-oxopyrazole-1-carbothioate?
The IUPAC name of S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-3-oxopyrazole-1-carbothioate (CID 23118735) is S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-3-oxopyrazole-1-carbothioate.
What is the SMILES notation for S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-3-oxopyrazole-1-carbothioate?
The canonical SMILES for S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-3-oxopyrazole-1-carbothioate is C=CCSC(=O)n1c(N)c(-c2ccccc2Cl)c(=O)n1C(C)CC.
What is the InChIKey of S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-3-oxopyrazole-1-carbothioate?
The InChIKey is MTHXHJGEBXQYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-4-10-24-17(23)21-15(19)14(12-8-6-7-9-13(12)18)16(22)20(21)11(3)5-2/h4,6-9,11H,1,5,10,19H2,2-3H3.
What are the key properties of S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-3-oxopyrazole-1-carbothioate?
S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-3-oxopyrazole-1-carbothioate has a molecular weight of 365.89 g/mol, XLogP of 4.41, 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-chlorophenyl)-3-oxopyrazole-1-carbothioate is sourced from PubChem (CID 23118735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).