4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate

C15H11ClFN4O3S- — CID 8870398

IUPAC4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N\NC(=S)NCc2ccc(F)cc2)c1[O-]
InChIInChI=1S/C15H12ClFN4O3S/c16-11-5-10(14(22)13(6-11)21(23)24)8-19-20-15(25)18-7-9-1-3-12(17)4-2-9/h1-6,8,22H,7H2,(H2,18,20,25)/p-1/b19-8-
InChIKeyCPIDSRDQHKKRAQ-UWVJOHFNSA-M
MW381.80 g/mol
LogP2.46
Rot. Bonds5

About 4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate

4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate (PubChem CID 8870398) has the molecular formula C15H11ClFN4O3S- and a molecular weight of 381.80 g/mol. Its IUPAC name is 4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate
PubChem CID8870398
Molecular FormulaC15H11ClFN4O3S-
Molecular Weight381.80 g/mol
Exact Mass381.02
IUPAC Name4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N\NC(=S)NCc2ccc(F)cc2)c1[O-]
InChIInChI=1S/C15H12ClFN4O3S/c16-11-5-10(14(22)13(6-11)21(23)24)8-19-20-15(25)18-7-9-1-3-12(17)4-2-9/h1-6,8,22H,7H2,(H2,18,20,25)/p-1/b19-8-
InChIKeyCPIDSRDQHKKRAQ-UWVJOHFNSA-M
XLogP2.46
TPSA102.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.80
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate (CID 8870398) is 4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate is O=[N+]([O-])c1cc(Cl)cc(/C=N\NC(=S)NCc2ccc(F)cc2)c1[O-].
What is the InChIKey of 4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate?
The InChIKey is CPIDSRDQHKKRAQ-UWVJOHFNSA-M. The full InChI is InChI=1S/C15H12ClFN4O3S/c16-11-5-10(14(22)13(6-11)21(23)24)8-19-20-15(25)18-7-9-1-3-12(17)4-2-9/h1-6,8,22H,7H2,(H2,18,20,25)/p-1/b19-8-.
What are the key properties of 4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate?
4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate has a molecular weight of 381.80 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate is sourced from PubChem (CID 8870398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).