4-fluoro-2-hydroxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzenecarbothioamide

C20H15FN2O3S — CID 136627501

IUPAC4-fluoro-2-hydroxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzenecarbothioamide
SMILESO=[N+]([O-])c1cccc(CNC(=S)c2cc(-c3ccccc3)c(F)cc2O)c1
InChIInChI=1S/C20H15FN2O3S/c21-18-11-19(24)17(10-16(18)14-6-2-1-3-7-14)20(27)22-12-13-5-4-8-15(9-13)23(25)26/h1-11,24H,12H2,(H,22,27)
InChIKeyZZRXAPOPNKIVFN-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.57
Rot. Bonds5

About 4-fluoro-2-hydroxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzenecarbothioamide

4-fluoro-2-hydroxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzenecarbothioamide (PubChem CID 136627501) has the molecular formula C20H15FN2O3S and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-fluoro-2-hydroxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-2-hydroxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzenecarbothioamide
PubChem CID136627501
Molecular FormulaC20H15FN2O3S
Molecular Weight382.42 g/mol
Exact Mass382.08
IUPAC Name4-fluoro-2-hydroxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzenecarbothioamide
SMILESO=[N+]([O-])c1cccc(CNC(=S)c2cc(-c3ccccc3)c(F)cc2O)c1
InChIInChI=1S/C20H15FN2O3S/c21-18-11-19(24)17(10-16(18)14-6-2-1-3-7-14)20(27)22-12-13-5-4-8-15(9-13)23(25)26/h1-11,24H,12H2,(H,22,27)
InChIKeyZZRXAPOPNKIVFN-UHFFFAOYSA-N
XLogP4.57
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-hydroxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzenecarbothioamide?
The IUPAC name of 4-fluoro-2-hydroxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzenecarbothioamide (CID 136627501) is 4-fluoro-2-hydroxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzenecarbothioamide.
What is the SMILES notation for 4-fluoro-2-hydroxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzenecarbothioamide?
The canonical SMILES for 4-fluoro-2-hydroxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzenecarbothioamide is O=[N+]([O-])c1cccc(CNC(=S)c2cc(-c3ccccc3)c(F)cc2O)c1.
What is the InChIKey of 4-fluoro-2-hydroxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzenecarbothioamide?
The InChIKey is ZZRXAPOPNKIVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3S/c21-18-11-19(24)17(10-16(18)14-6-2-1-3-7-14)20(27)22-12-13-5-4-8-15(9-13)23(25)26/h1-11,24H,12H2,(H,22,27).
What are the key properties of 4-fluoro-2-hydroxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzenecarbothioamide?
4-fluoro-2-hydroxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzenecarbothioamide has a molecular weight of 382.42 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-hydroxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzenecarbothioamide is sourced from PubChem (CID 136627501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).