[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]thiourea

C11H13N3O2S — CID 7408015

IUPAC[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H13N3O2S/c1-7(13-14-11(12)17)8-2-3-9-10(6-8)16-5-4-15-9/h2-3,6H,4-5H2,1H3,(H3,12,14,17)/b13-7+
InChIKeyOOUIOFHDBBEZBW-NTUHNPAUSA-N
MW251.31 g/mol
LogP1.01
Rot. Bonds2

About [(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]thiourea

[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]thiourea (PubChem CID 7408015) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is [(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]thiourea
PubChem CID7408015
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H13N3O2S/c1-7(13-14-11(12)17)8-2-3-9-10(6-8)16-5-4-15-9/h2-3,6H,4-5H2,1H3,(H3,12,14,17)/b13-7+
InChIKeyOOUIOFHDBBEZBW-NTUHNPAUSA-N
XLogP1.01
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]thiourea (CID 7408015) is [(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]thiourea is C/C(=N\NC(N)=S)c1ccc2c(c1)OCCO2.
What is the InChIKey of [(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]thiourea?
The InChIKey is OOUIOFHDBBEZBW-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-7(13-14-11(12)17)8-2-3-9-10(6-8)16-5-4-15-9/h2-3,6H,4-5H2,1H3,(H3,12,14,17)/b13-7+.
What are the key properties of [(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]thiourea?
[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]thiourea has a molecular weight of 251.31 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]thiourea is sourced from PubChem (CID 7408015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).