(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea

C10H11N3O4S — CID 169358518

IUPAC(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
SMILESNC(=S)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C10H11N3O4S/c11-10(18)12-6-4-8-9(5-7(6)13(14)15)17-3-1-2-16-8/h4-5H,1-3H2,(H3,11,12,18)
InChIKeyDBELPJLKODZNCP-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.41
Rot. Bonds2

About (7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea

(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea (PubChem CID 169358518) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is (7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea.

Molecular Properties

Compound Name(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
PubChem CID169358518
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Name(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
SMILESNC(=S)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C10H11N3O4S/c11-10(18)12-6-4-8-9(5-7(6)13(14)15)17-3-1-2-16-8/h4-5H,1-3H2,(H3,11,12,18)
InChIKeyDBELPJLKODZNCP-UHFFFAOYSA-N
XLogP1.41
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea?
The IUPAC name of (7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea (CID 169358518) is (7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea.
What is the SMILES notation for (7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea?
The canonical SMILES for (7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea is NC(=S)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2.
What is the InChIKey of (7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea?
The InChIKey is DBELPJLKODZNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c11-10(18)12-6-4-8-9(5-7(6)13(14)15)17-3-1-2-16-8/h4-5H,1-3H2,(H3,11,12,18).
What are the key properties of (7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea?
(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea has a molecular weight of 269.28 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea is sourced from PubChem (CID 169358518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).