1-(4-fluorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea

C14H11FN4O3S — CID 4232341

IUPAC1-(4-fluorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccc(O)c(C=NNC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C14H11FN4O3S/c15-10-1-3-11(4-2-10)17-14(23)18-16-8-9-7-12(19(21)22)5-6-13(9)20/h1-8,20H,(H2,17,18,23)
InChIKeyBBDKZXQRYSBXDP-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.76
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea

1-(4-fluorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea (PubChem CID 4232341) has the molecular formula C14H11FN4O3S and a molecular weight of 334.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
PubChem CID4232341
Molecular FormulaC14H11FN4O3S
Molecular Weight334.33 g/mol
Exact Mass334.05
IUPAC Name1-(4-fluorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccc(O)c(C=NNC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C14H11FN4O3S/c15-10-1-3-11(4-2-10)17-14(23)18-16-8-9-7-12(19(21)22)5-6-13(9)20/h1-8,20H,(H2,17,18,23)
InChIKeyBBDKZXQRYSBXDP-UHFFFAOYSA-N
XLogP2.76
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea (CID 4232341) is 1-(4-fluorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea is O=[N+]([O-])c1ccc(O)c(C=NNC(=S)Nc2ccc(F)cc2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The InChIKey is BBDKZXQRYSBXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O3S/c15-10-1-3-11(4-2-10)17-14(23)18-16-8-9-7-12(19(21)22)5-6-13(9)20/h1-8,20H,(H2,17,18,23).
What are the key properties of 1-(4-fluorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
1-(4-fluorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea has a molecular weight of 334.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 4232341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).