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

C16H14ClN3O4S — CID 8775341

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate
SMILESN/C(=N\c1ccc(Cl)cc1)SCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C16H14ClN3O4S/c17-12-1-3-13(4-2-12)19-16(18)25-8-11-6-14(20(21)22)5-10-7-23-9-24-15(10)11/h1-6H,7-9H2,(H2,18,19)
InChIKeyMWEUMZQLWGIFSL-UHFFFAOYSA-N
MW379.83 g/mol
LogP3.99
Rot. Bonds4

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

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate (PubChem CID 8775341) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate
PubChem CID8775341
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate
SMILESN/C(=N\c1ccc(Cl)cc1)SCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C16H14ClN3O4S/c17-12-1-3-13(4-2-12)19-16(18)25-8-11-6-14(20(21)22)5-10-7-23-9-24-15(10)11/h1-6H,7-9H2,(H2,18,19)
InChIKeyMWEUMZQLWGIFSL-UHFFFAOYSA-N
XLogP3.99
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate (CID 8775341) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate is N/C(=N\c1ccc(Cl)cc1)SCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate?
The InChIKey is MWEUMZQLWGIFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c17-12-1-3-13(4-2-12)19-16(18)25-8-11-6-14(20(21)22)5-10-7-23-9-24-15(10)11/h1-6H,7-9H2,(H2,18,19).
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate has a molecular weight of 379.83 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-chlorophenyl)carbamimidothioate is sourced from PubChem (CID 8775341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).