S-prop-2-enyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate

C16H17Cl2N3O2S — CID 23118727

IUPACS-prop-2-enyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
SMILESC=CCSC(=O)n1c(N)c(-c2c(Cl)cccc2Cl)c(=O)n1C(C)C
InChIInChI=1S/C16H17Cl2N3O2S/c1-4-8-24-16(23)21-14(19)13(15(22)20(21)9(2)3)12-10(17)6-5-7-11(12)18/h4-7,9H,1,8,19H2,2-3H3
InChIKeyFXVQZZOODBTQHF-UHFFFAOYSA-N
MW386.30 g/mol
LogP4.67
Rot. Bonds4

About S-prop-2-enyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate

S-prop-2-enyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate (PubChem CID 23118727) has the molecular formula C16H17Cl2N3O2S and a molecular weight of 386.30 g/mol. Its IUPAC name is S-prop-2-enyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate.

Molecular Properties

Compound NameS-prop-2-enyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
PubChem CID23118727
Molecular FormulaC16H17Cl2N3O2S
Molecular Weight386.30 g/mol
Exact Mass385.04
IUPAC NameS-prop-2-enyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
SMILESC=CCSC(=O)n1c(N)c(-c2c(Cl)cccc2Cl)c(=O)n1C(C)C
InChIInChI=1S/C16H17Cl2N3O2S/c1-4-8-24-16(23)21-14(19)13(15(22)20(21)9(2)3)12-10(17)6-5-7-11(12)18/h4-7,9H,1,8,19H2,2-3H3
InChIKeyFXVQZZOODBTQHF-UHFFFAOYSA-N
XLogP4.67
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 54.67
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-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate?
The IUPAC name of S-prop-2-enyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate (CID 23118727) is S-prop-2-enyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate.
What is the SMILES notation for S-prop-2-enyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate?
The canonical SMILES for S-prop-2-enyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate is C=CCSC(=O)n1c(N)c(-c2c(Cl)cccc2Cl)c(=O)n1C(C)C.
What is the InChIKey of S-prop-2-enyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate?
The InChIKey is FXVQZZOODBTQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O2S/c1-4-8-24-16(23)21-14(19)13(15(22)20(21)9(2)3)12-10(17)6-5-7-11(12)18/h4-7,9H,1,8,19H2,2-3H3.
What are the key properties of S-prop-2-enyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate?
S-prop-2-enyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate has a molecular weight of 386.30 g/mol, XLogP of 4.67, 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-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate is sourced from PubChem (CID 23118727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).