1-(4-fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea

C14H12FN3OS — CID 838380

IUPAC1-(4-fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1C=NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H12FN3OS/c15-11-5-7-12(8-6-11)17-14(20)18-16-9-10-3-1-2-4-13(10)19/h1-9,19H,(H2,17,18,20)
InChIKeyOVCWJVRHOUKGII-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.85
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea

1-(4-fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 838380) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID838380
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC Name1-(4-fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1C=NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H12FN3OS/c15-11-5-7-12(8-6-11)17-14(20)18-16-9-10-3-1-2-4-13(10)19/h1-9,19H,(H2,17,18,20)
InChIKeyOVCWJVRHOUKGII-UHFFFAOYSA-N
XLogP2.85
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea (CID 838380) is 1-(4-fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea is Oc1ccccc1C=NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is OVCWJVRHOUKGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c15-11-5-7-12(8-6-11)17-14(20)18-16-9-10-3-1-2-4-13(10)19/h1-9,19H,(H2,17,18,20).
What are the key properties of 1-(4-fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea?
1-(4-fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 289.34 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 838380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).