[[2-(3-fluorophenoxy)-1-phenylethylidene]amino]thiourea

C15H14FN3OS — CID 138961460

IUPAC[[2-(3-fluorophenoxy)-1-phenylethylidene]amino]thiourea
SMILESNC(=S)NN=C(COc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C15H14FN3OS/c16-12-7-4-8-13(9-12)20-10-14(18-19-15(17)21)11-5-2-1-3-6-11/h1-9H,10H2,(H3,17,19,21)
InChIKeyXQWBZTTXGWEFJD-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.44
Rot. Bonds5

About [[2-(3-fluorophenoxy)-1-phenylethylidene]amino]thiourea

[[2-(3-fluorophenoxy)-1-phenylethylidene]amino]thiourea (PubChem CID 138961460) has the molecular formula C15H14FN3OS and a molecular weight of 303.36 g/mol. Its IUPAC name is [[2-(3-fluorophenoxy)-1-phenylethylidene]amino]thiourea.

Molecular Properties

Compound Name[[2-(3-fluorophenoxy)-1-phenylethylidene]amino]thiourea
PubChem CID138961460
Molecular FormulaC15H14FN3OS
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name[[2-(3-fluorophenoxy)-1-phenylethylidene]amino]thiourea
SMILESNC(=S)NN=C(COc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C15H14FN3OS/c16-12-7-4-8-13(9-12)20-10-14(18-19-15(17)21)11-5-2-1-3-6-11/h1-9H,10H2,(H3,17,19,21)
InChIKeyXQWBZTTXGWEFJD-UHFFFAOYSA-N
XLogP2.44
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-(3-fluorophenoxy)-N-[(Z)-1-phenylbutylideneamino]acetamide
CID 9242034
[(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea
CID 122189121
4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide
CID 43291028
[(3-chloro-1-phenylpropylidene)amino]thiourea
CID 174499987
2-[4-[(Z)-N-[[2-(3-fluorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenoxy]acetic acid
CID 9240177
[(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea
CID 52941092
4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid
CID 3038095
2-(3-fluorophenoxy)-N-phenylacetamide
CID 2709732
(NE)-N-[2-(4-fluorophenoxy)-1-phenylethylidene]hydroxylamine
CID 71595074
N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-(3-fluorophenoxy)acetamide
CID 9241955
N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2-(3-fluorophenoxy)acetamide
CID 9241816
(2-anilino-2-oxoethyl) 2-(3-fluorophenoxy)acetate
CID 8915415

Frequently Asked Questions

What is the IUPAC name of [[2-(3-fluorophenoxy)-1-phenylethylidene]amino]thiourea?
The IUPAC name of [[2-(3-fluorophenoxy)-1-phenylethylidene]amino]thiourea (CID 138961460) is [[2-(3-fluorophenoxy)-1-phenylethylidene]amino]thiourea.
What is the SMILES notation for [[2-(3-fluorophenoxy)-1-phenylethylidene]amino]thiourea?
The canonical SMILES for [[2-(3-fluorophenoxy)-1-phenylethylidene]amino]thiourea is NC(=S)NN=C(COc1cccc(F)c1)c1ccccc1.
What is the InChIKey of [[2-(3-fluorophenoxy)-1-phenylethylidene]amino]thiourea?
The InChIKey is XQWBZTTXGWEFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS/c16-12-7-4-8-13(9-12)20-10-14(18-19-15(17)21)11-5-2-1-3-6-11/h1-9H,10H2,(H3,17,19,21).
What are the key properties of [[2-(3-fluorophenoxy)-1-phenylethylidene]amino]thiourea?
[[2-(3-fluorophenoxy)-1-phenylethylidene]amino]thiourea has a molecular weight of 303.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(3-fluorophenoxy)-1-phenylethylidene]amino]thiourea is sourced from PubChem (CID 138961460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).