[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea

C9H8N4O4S — CID 5337803

IUPAC[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C9H8N4O4S/c10-9(18)12-11-3-5-1-7-8(17-4-16-7)2-6(5)13(14)15/h1-3H,4H2,(H3,10,12,18)/b11-3+
InChIKeyIOKYPDHGVZKBSG-QDEBKDIKSA-N
MW268.25 g/mol
LogP0.49
Rot. Bonds3

About [(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea

[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea (PubChem CID 5337803) has the molecular formula C9H8N4O4S and a molecular weight of 268.25 g/mol. Its IUPAC name is [(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea
PubChem CID5337803
Molecular FormulaC9H8N4O4S
Molecular Weight268.25 g/mol
Exact Mass268.03
IUPAC Name[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C9H8N4O4S/c10-9(18)12-11-3-5-1-7-8(17-4-16-7)2-6(5)13(14)15/h1-3H,4H2,(H3,10,12,18)/b11-3+
InChIKeyIOKYPDHGVZKBSG-QDEBKDIKSA-N
XLogP0.49
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 [(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea (CID 5337803) is [(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea is NC(=S)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of [(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea?
The InChIKey is IOKYPDHGVZKBSG-QDEBKDIKSA-N. The full InChI is InChI=1S/C9H8N4O4S/c10-9(18)12-11-3-5-1-7-8(17-4-16-7)2-6(5)13(14)15/h1-3H,4H2,(H3,10,12,18)/b11-3+.
What are the key properties of [(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea?
[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea has a molecular weight of 268.25 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea is sourced from PubChem (CID 5337803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).