(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-phenylcarbamimidothioate

C16H15ClN2O2S — CID 8774879

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-phenylcarbamimidothioate
SMILESN/C(=N\c1ccccc1)SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C16H15ClN2O2S/c17-13-6-11-8-20-10-21-15(11)12(7-13)9-22-16(18)19-14-4-2-1-3-5-14/h1-7H,8-10H2,(H2,18,19)
InChIKeyPZEPUQHCIZNXDB-UHFFFAOYSA-N
MW334.83 g/mol
LogP4.09
Rot. Bonds3

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-phenylcarbamimidothioate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-phenylcarbamimidothioate (PubChem CID 8774879) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-phenylcarbamimidothioate
PubChem CID8774879
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-phenylcarbamimidothioate
SMILESN/C(=N\c1ccccc1)SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C16H15ClN2O2S/c17-13-6-11-8-20-10-21-15(11)12(7-13)9-22-16(18)19-14-4-2-1-3-5-14/h1-7H,8-10H2,(H2,18,19)
InChIKeyPZEPUQHCIZNXDB-UHFFFAOYSA-N
XLogP4.09
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 54.09
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'-phenylcarbamimidothioate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-phenylcarbamimidothioate (CID 8774879) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-phenylcarbamimidothioate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-phenylcarbamimidothioate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-phenylcarbamimidothioate is N/C(=N\c1ccccc1)SCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-phenylcarbamimidothioate?
The InChIKey is PZEPUQHCIZNXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c17-13-6-11-8-20-10-21-15(11)12(7-13)9-22-16(18)19-14-4-2-1-3-5-14/h1-7H,8-10H2,(H2,18,19).
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-phenylcarbamimidothioate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-phenylcarbamimidothioate has a molecular weight of 334.83 g/mol, XLogP of 4.09, 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'-phenylcarbamimidothioate is sourced from PubChem (CID 8774879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).