1-[(4-fluorophenyl)methyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea

C16H13FN4O4S — CID 8870532

IUPAC1-[(4-fluorophenyl)methyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1cc2c(cc1/C=N\NC(=S)NCc1ccc(F)cc1)OCO2
InChIInChI=1S/C16H13FN4O4S/c17-12-3-1-10(2-4-12)7-18-16(26)20-19-8-11-5-14-15(25-9-24-14)6-13(11)21(22)23/h1-6,8H,7,9H2,(H2,18,20,26)/b19-8-
InChIKeyLVMKHEKUMVGVJQ-UWVJOHFNSA-N
MW376.37 g/mol
LogP2.46
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea

1-[(4-fluorophenyl)methyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea (PubChem CID 8870532) has the molecular formula C16H13FN4O4S and a molecular weight of 376.37 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea
PubChem CID8870532
Molecular FormulaC16H13FN4O4S
Molecular Weight376.37 g/mol
Exact Mass376.06
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1cc2c(cc1/C=N\NC(=S)NCc1ccc(F)cc1)OCO2
InChIInChI=1S/C16H13FN4O4S/c17-12-3-1-10(2-4-12)7-18-16(26)20-19-8-11-5-14-15(25-9-24-14)6-13(11)21(22)23/h1-6,8H,7,9H2,(H2,18,20,26)/b19-8-
InChIKeyLVMKHEKUMVGVJQ-UWVJOHFNSA-N
XLogP2.46
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.46
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 1-[(4-fluorophenyl)methyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea (CID 8870532) is 1-[(4-fluorophenyl)methyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea is O=[N+]([O-])c1cc2c(cc1/C=N\NC(=S)NCc1ccc(F)cc1)OCO2.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea?
The InChIKey is LVMKHEKUMVGVJQ-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H13FN4O4S/c17-12-3-1-10(2-4-12)7-18-16(26)20-19-8-11-5-14-15(25-9-24-14)6-13(11)21(22)23/h1-6,8H,7,9H2,(H2,18,20,26)/b19-8-.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea has a molecular weight of 376.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea is sourced from PubChem (CID 8870532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).