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

C16H14Cl2N2O2S — CID 8775340

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate
SMILESN/C(=N\c1ccc(Cl)cc1)SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C16H14Cl2N2O2S/c17-12-1-3-14(4-2-12)20-16(19)23-8-11-6-13(18)5-10-7-21-9-22-15(10)11/h1-6H,7-9H2,(H2,19,20)
InChIKeyQCPFXYKVJHVWTK-UHFFFAOYSA-N
MW369.27 g/mol
LogP4.74
Rot. Bonds3

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

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate (PubChem CID 8775340) has the molecular formula C16H14Cl2N2O2S and a molecular weight of 369.27 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate
PubChem CID8775340
Molecular FormulaC16H14Cl2N2O2S
Molecular Weight369.27 g/mol
Exact Mass368.02
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate
SMILESN/C(=N\c1ccc(Cl)cc1)SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C16H14Cl2N2O2S/c17-12-1-3-14(4-2-12)20-16(19)23-8-11-6-13(18)5-10-7-21-9-22-15(10)11/h1-6H,7-9H2,(H2,19,20)
InChIKeyQCPFXYKVJHVWTK-UHFFFAOYSA-N
XLogP4.74
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 54.74
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'-(4-chlorophenyl)carbamimidothioate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate (CID 8775340) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate is N/C(=N\c1ccc(Cl)cc1)SCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate?
The InChIKey is QCPFXYKVJHVWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2S/c17-12-1-3-14(4-2-12)20-16(19)23-8-11-6-13(18)5-10-7-21-9-22-15(10)11/h1-6H,7-9H2,(H2,19,20).
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate has a molecular weight of 369.27 g/mol, XLogP of 4.74, 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'-(4-chlorophenyl)carbamimidothioate is sourced from PubChem (CID 8775340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).