[[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea

C15H14FN3OS — CID 168534558

IUPAC[[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccc(COc2ccc(F)cc2)c1
InChIInChI=1S/C15H14FN3OS/c16-13-4-6-14(7-5-13)20-10-12-3-1-2-11(8-12)9-18-19-15(17)21/h1-9H,10H2,(H3,17,19,21)
InChIKeyQVKYQBTVIVOTLI-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.57
Rot. Bonds5

About [[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea

[[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea (PubChem CID 168534558) has the molecular formula C15H14FN3OS and a molecular weight of 303.36 g/mol. Its IUPAC name is [[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
PubChem CID168534558
Molecular FormulaC15H14FN3OS
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name[[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccc(COc2ccc(F)cc2)c1
InChIInChI=1S/C15H14FN3OS/c16-13-4-6-14(7-5-13)20-10-12-3-1-2-11(8-12)9-18-19-15(17)21/h1-9H,10H2,(H3,17,19,21)
InChIKeyQVKYQBTVIVOTLI-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
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

[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340789
[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 900233
[[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534550
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 168535028
[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 168535210
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
1-(4-fluorophenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4200590
1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 4230405
4-fluoro-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 679117
[[3-(cyanomethyl)phenyl]methylideneamino]thiourea
CID 168536537
[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168535031
3-[(4-fluorophenoxy)methyl]benzamide
CID 47027867

Frequently Asked Questions

What is the IUPAC name of [[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea (CID 168534558) is [[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cccc(COc2ccc(F)cc2)c1.
What is the InChIKey of [[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea?
The InChIKey is QVKYQBTVIVOTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS/c16-13-4-6-14(7-5-13)20-10-12-3-1-2-11(8-12)9-18-19-15(17)21/h1-9H,10H2,(H3,17,19,21).
What are the key properties of [[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea?
[[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea has a molecular weight of 303.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168534558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).