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

C16H14FN4O4S- — CID 8871056

IUPAC4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=N\NC(=S)NCc2ccc(F)cc2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H15FN4O4S/c1-25-14-7-11(6-13(15(14)22)21(23)24)9-19-20-16(26)18-8-10-2-4-12(17)5-3-10/h2-7,9,22H,8H2,1H3,(H2,18,20,26)/p-1/b19-9-
InChIKeyRVZXPHYTYSMKEH-OCKHKDLRSA-M
MW377.38 g/mol
LogP1.81
Rot. Bonds6

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

4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate (PubChem CID 8871056) has the molecular formula C16H14FN4O4S- and a molecular weight of 377.38 g/mol. Its IUPAC name is 4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
PubChem CID8871056
Molecular FormulaC16H14FN4O4S-
Molecular Weight377.38 g/mol
Exact Mass377.07
IUPAC Name4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=N\NC(=S)NCc2ccc(F)cc2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H15FN4O4S/c1-25-14-7-11(6-13(15(14)22)21(23)24)9-19-20-16(26)18-8-10-2-4-12(17)5-3-10/h2-7,9,22H,8H2,1H3,(H2,18,20,26)/p-1/b19-9-
InChIKeyRVZXPHYTYSMKEH-OCKHKDLRSA-M
XLogP1.81
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 51.81
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 4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate (CID 8871056) is 4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate is COc1cc(/C=N\NC(=S)NCc2ccc(F)cc2)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is RVZXPHYTYSMKEH-OCKHKDLRSA-M. The full InChI is InChI=1S/C16H15FN4O4S/c1-25-14-7-11(6-13(15(14)22)21(23)24)9-19-20-16(26)18-8-10-2-4-12(17)5-3-10/h2-7,9,22H,8H2,1H3,(H2,18,20,26)/p-1/b19-9-.
What are the key properties of 4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 377.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 8871056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).