[[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea

C15H14FN3OS — CID 168534550

IUPAC[[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccccc1COc1ccc(F)cc1
InChIInChI=1S/C15H14FN3OS/c16-13-5-7-14(8-6-13)20-10-12-4-2-1-3-11(12)9-18-19-15(17)21/h1-9H,10H2,(H3,17,19,21)
InChIKeySDUJJIXBZZVINO-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.57
Rot. Bonds5

About [[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea

[[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea (PubChem CID 168534550) has the molecular formula C15H14FN3OS and a molecular weight of 303.36 g/mol. Its IUPAC name is [[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
PubChem CID168534550
Molecular FormulaC15H14FN3OS
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name[[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccccc1COc1ccc(F)cc1
InChIInChI=1S/C15H14FN3OS/c16-13-5-7-14(8-6-13)20-10-12-4-2-1-3-11(12)9-18-19-15(17)21/h1-9H,10H2,(H3,17,19,21)
InChIKeySDUJJIXBZZVINO-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'}

Analyze [[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534625
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139236029
[[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534558
[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 168535210
N-[(E)-[2-(phenoxymethyl)phenyl]methylideneamino]benzamide
CID 110507196
[[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea
CID 168534501
4-methyl-N-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]benzamide
CID 110509126
[[2-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 57364675
[(Z)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 71670043
[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 6872564
1-(4-fluorophenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4200590

Frequently Asked Questions

What is the IUPAC name of [[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea (CID 168534550) is [[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccccc1COc1ccc(F)cc1.
What is the InChIKey of [[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea?
The InChIKey is SDUJJIXBZZVINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS/c16-13-5-7-14(8-6-13)20-10-12-4-2-1-3-11(12)9-18-19-15(17)21/h1-9H,10H2,(H3,17,19,21).
What are the key properties of [[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea?
[[2-[(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 [[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168534550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).