(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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Related Compounds

(5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea
CID 169357834
trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 95607747
2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 56810503
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate
CID 36637647
3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol
CID 168595545
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide
CID 73010637
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834
1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
CID 171977633
N-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63886645
methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate
CID 25332958
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 42088978
5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 79193845

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).