(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate

C17H14ClF3N2O2S — CID 8775190

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
SMILESN/C(=N\c1ccccc1C(F)(F)F)SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C17H14ClF3N2O2S/c18-12-5-10-7-24-9-25-15(10)11(6-12)8-26-16(22)23-14-4-2-1-3-13(14)17(19,20)21/h1-6H,7-9H2,(H2,22,23)
InChIKeyIXZXHUCKOIONKW-UHFFFAOYSA-N
MW402.83 g/mol
LogP5.10
Rot. Bonds3

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate (PubChem CID 8775190) has the molecular formula C17H14ClF3N2O2S and a molecular weight of 402.83 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
PubChem CID8775190
Molecular FormulaC17H14ClF3N2O2S
Molecular Weight402.83 g/mol
Exact Mass402.04
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
SMILESN/C(=N\c1ccccc1C(F)(F)F)SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C17H14ClF3N2O2S/c18-12-5-10-7-24-9-25-15(10)11(6-12)8-26-16(22)23-14-4-2-1-3-13(14)17(19,20)21/h1-6H,7-9H2,(H2,22,23)
InChIKeyIXZXHUCKOIONKW-UHFFFAOYSA-N
XLogP5.10
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.83
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate (CID 8775190) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate is N/C(=N\c1ccccc1C(F)(F)F)SCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The InChIKey is IXZXHUCKOIONKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O2S/c18-12-5-10-7-24-9-25-15(10)11(6-12)8-26-16(22)23-14-4-2-1-3-13(14)17(19,20)21/h1-6H,7-9H2,(H2,22,23).
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate has a molecular weight of 402.83 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate is sourced from PubChem (CID 8775190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).