2-chloro-N-[(3-chloro-2,2,3-trifluoro-1,4-benzodioxin-6-yl)carbamothioyl]-6-fluorobenzamide

C16H8Cl2F4N2O3S — CID 12819197

IUPAC2-chloro-N-[(3-chloro-2,2,3-trifluoro-1,4-benzodioxin-6-yl)carbamothioyl]-6-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc2c(c1)OC(F)(Cl)C(F)(F)O2)c1c(F)cccc1Cl
InChIInChI=1S/C16H8Cl2F4N2O3S/c17-8-2-1-3-9(19)12(8)13(25)24-14(28)23-7-4-5-10-11(6-7)26-15(18,20)16(21,22)27-10/h1-6H,(H2,23,24,25,28)
InChIKeyYZEWSRQSGXHOBP-UHFFFAOYSA-N
MW455.22 g/mol
LogP4.83
Rot. Bonds2

About 2-chloro-N-[(3-chloro-2,2,3-trifluoro-1,4-benzodioxin-6-yl)carbamothioyl]-6-fluorobenzamide

2-chloro-N-[(3-chloro-2,2,3-trifluoro-1,4-benzodioxin-6-yl)carbamothioyl]-6-fluorobenzamide (PubChem CID 12819197) has the molecular formula C16H8Cl2F4N2O3S and a molecular weight of 455.22 g/mol. Its IUPAC name is 2-chloro-N-[(3-chloro-2,2,3-trifluoro-1,4-benzodioxin-6-yl)carbamothioyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3-chloro-2,2,3-trifluoro-1,4-benzodioxin-6-yl)carbamothioyl]-6-fluorobenzamide
PubChem CID12819197
Molecular FormulaC16H8Cl2F4N2O3S
Molecular Weight455.22 g/mol
Exact Mass453.96
IUPAC Name2-chloro-N-[(3-chloro-2,2,3-trifluoro-1,4-benzodioxin-6-yl)carbamothioyl]-6-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc2c(c1)OC(F)(Cl)C(F)(F)O2)c1c(F)cccc1Cl
InChIInChI=1S/C16H8Cl2F4N2O3S/c17-8-2-1-3-9(19)12(8)13(25)24-14(28)23-7-4-5-10-11(6-7)26-15(18,20)16(21,22)27-10/h1-6H,(H2,23,24,25,28)
InChIKeyYZEWSRQSGXHOBP-UHFFFAOYSA-N
XLogP4.83
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.22
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-chloro-2,2,3-trifluoro-1,4-benzodioxin-6-yl)carbamothioyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[(3-chloro-2,2,3-trifluoro-1,4-benzodioxin-6-yl)carbamothioyl]-6-fluorobenzamide (CID 12819197) is 2-chloro-N-[(3-chloro-2,2,3-trifluoro-1,4-benzodioxin-6-yl)carbamothioyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[(3-chloro-2,2,3-trifluoro-1,4-benzodioxin-6-yl)carbamothioyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[(3-chloro-2,2,3-trifluoro-1,4-benzodioxin-6-yl)carbamothioyl]-6-fluorobenzamide is O=C(NC(=S)Nc1ccc2c(c1)OC(F)(Cl)C(F)(F)O2)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[(3-chloro-2,2,3-trifluoro-1,4-benzodioxin-6-yl)carbamothioyl]-6-fluorobenzamide?
The InChIKey is YZEWSRQSGXHOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F4N2O3S/c17-8-2-1-3-9(19)12(8)13(25)24-14(28)23-7-4-5-10-11(6-7)26-15(18,20)16(21,22)27-10/h1-6H,(H2,23,24,25,28).
What are the key properties of 2-chloro-N-[(3-chloro-2,2,3-trifluoro-1,4-benzodioxin-6-yl)carbamothioyl]-6-fluorobenzamide?
2-chloro-N-[(3-chloro-2,2,3-trifluoro-1,4-benzodioxin-6-yl)carbamothioyl]-6-fluorobenzamide has a molecular weight of 455.22 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-chloro-2,2,3-trifluoro-1,4-benzodioxin-6-yl)carbamothioyl]-6-fluorobenzamide is sourced from PubChem (CID 12819197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).