prop-2-enyl 2-chloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidothioate

C17H13Cl2F3N2S — CID 22988177

IUPACprop-2-enyl 2-chloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidothioate
SMILESC=CCS/C(=N\Cc1ncc(C(F)(F)F)cc1Cl)c1ccccc1Cl
InChIInChI=1S/C17H13Cl2F3N2S/c1-2-7-25-16(12-5-3-4-6-13(12)18)24-10-15-14(19)8-11(9-23-15)17(20,21)22/h2-6,8-9H,1,7,10H2/b24-16-
InChIKeyBAAWYIVBEQSBNM-JLPGSUDCSA-N
MW405.27 g/mol
LogP6.27
Rot. Bonds5

About prop-2-enyl 2-chloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidothioate

prop-2-enyl 2-chloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidothioate (PubChem CID 22988177) has the molecular formula C17H13Cl2F3N2S and a molecular weight of 405.27 g/mol. Its IUPAC name is prop-2-enyl 2-chloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidothioate.

Molecular Properties

Compound Nameprop-2-enyl 2-chloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidothioate
PubChem CID22988177
Molecular FormulaC17H13Cl2F3N2S
Molecular Weight405.27 g/mol
Exact Mass404.01
IUPAC Nameprop-2-enyl 2-chloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidothioate
SMILESC=CCS/C(=N\Cc1ncc(C(F)(F)F)cc1Cl)c1ccccc1Cl
InChIInChI=1S/C17H13Cl2F3N2S/c1-2-7-25-16(12-5-3-4-6-13(12)18)24-10-15-14(19)8-11(9-23-15)17(20,21)22/h2-6,8-9H,1,7,10H2/b24-16-
InChIKeyBAAWYIVBEQSBNM-JLPGSUDCSA-N
XLogP6.27
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.27
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-chloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidothioate?
The IUPAC name of prop-2-enyl 2-chloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidothioate (CID 22988177) is prop-2-enyl 2-chloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidothioate.
What is the SMILES notation for prop-2-enyl 2-chloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidothioate?
The canonical SMILES for prop-2-enyl 2-chloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidothioate is C=CCS/C(=N\Cc1ncc(C(F)(F)F)cc1Cl)c1ccccc1Cl.
What is the InChIKey of prop-2-enyl 2-chloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidothioate?
The InChIKey is BAAWYIVBEQSBNM-JLPGSUDCSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2S/c1-2-7-25-16(12-5-3-4-6-13(12)18)24-10-15-14(19)8-11(9-23-15)17(20,21)22/h2-6,8-9H,1,7,10H2/b24-16-.
What are the key properties of prop-2-enyl 2-chloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidothioate?
prop-2-enyl 2-chloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidothioate has a molecular weight of 405.27 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-chloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidothioate is sourced from PubChem (CID 22988177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).