(5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea

C9H8N4O6S — CID 169357834

IUPAC(5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea
SMILESNC(=S)Nc1cc2c(c([N+](=O)[O-])c1[N+](=O)[O-])OCCO2
InChIInChI=1S/C9H8N4O6S/c10-9(20)11-4-3-5-8(19-2-1-18-5)7(13(16)17)6(4)12(14)15/h3H,1-2H2,(H3,10,11,20)
InChIKeyZAFFHOPTYINBTE-UHFFFAOYSA-N
MW300.25 g/mol
LogP0.93
Rot. Bonds3

About (5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea

(5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea (PubChem CID 169357834) has the molecular formula C9H8N4O6S and a molecular weight of 300.25 g/mol. Its IUPAC name is (5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea.

Molecular Properties

Compound Name(5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea
PubChem CID169357834
Molecular FormulaC9H8N4O6S
Molecular Weight300.25 g/mol
Exact Mass300.02
IUPAC Name(5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea
SMILESNC(=S)Nc1cc2c(c([N+](=O)[O-])c1[N+](=O)[O-])OCCO2
InChIInChI=1S/C9H8N4O6S/c10-9(20)11-4-3-5-8(19-2-1-18-5)7(13(16)17)6(4)12(14)15/h3H,1-2H2,(H3,10,11,20)
InChIKeyZAFFHOPTYINBTE-UHFFFAOYSA-N
XLogP0.93
TPSA142.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 (5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea?
The IUPAC name of (5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea (CID 169357834) is (5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea.
What is the SMILES notation for (5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea?
The canonical SMILES for (5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea is NC(=S)Nc1cc2c(c([N+](=O)[O-])c1[N+](=O)[O-])OCCO2.
What is the InChIKey of (5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea?
The InChIKey is ZAFFHOPTYINBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O6S/c10-9(20)11-4-3-5-8(19-2-1-18-5)7(13(16)17)6(4)12(14)15/h3H,1-2H2,(H3,10,11,20).
What are the key properties of (5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea?
(5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea has a molecular weight of 300.25 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea is sourced from PubChem (CID 169357834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).