[[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea

C15H12F3N3OS — CID 168534625

IUPAC[[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccccc1COc1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H12F3N3OS/c16-12-5-11(6-13(17)14(12)18)22-8-10-4-2-1-3-9(10)7-20-21-15(19)23/h1-7H,8H2,(H3,19,21,23)
InChIKeyVJRVAZCDBKMFLM-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.85
Rot. Bonds5

About [[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea

[[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea (PubChem CID 168534625) has the molecular formula C15H12F3N3OS and a molecular weight of 339.34 g/mol. Its IUPAC name is [[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea
PubChem CID168534625
Molecular FormulaC15H12F3N3OS
Molecular Weight339.34 g/mol
Exact Mass339.07
IUPAC Name[[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccccc1COc1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H12F3N3OS/c16-12-5-11(6-13(17)14(12)18)22-8-10-4-2-1-3-9(10)7-20-21-15(19)23/h1-7H,8H2,(H3,19,21,23)
InChIKeyVJRVAZCDBKMFLM-UHFFFAOYSA-N
XLogP2.85
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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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Related Compounds

[[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534550
[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139236029
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
[[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea
CID 168534501
[(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea
CID 168536405
[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
CID 5082647
[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 7698046
[2-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazine
CID 168529477
N-[(E)-[2-(phenoxymethyl)phenyl]methylideneamino]benzamide
CID 110507196
[(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 168536428
[(Z)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 71670043
[(3-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168511565

Frequently Asked Questions

What is the IUPAC name of [[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea (CID 168534625) is [[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccccc1COc1cc(F)c(F)c(F)c1.
What is the InChIKey of [[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea?
The InChIKey is VJRVAZCDBKMFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3OS/c16-12-5-11(6-13(17)14(12)18)22-8-10-4-2-1-3-9(10)7-20-21-15(19)23/h1-7H,8H2,(H3,19,21,23).
What are the key properties of [[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea?
[[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea has a molecular weight of 339.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168534625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).