[[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea

C9H7F3IN3O3 — CID 168533600

IUPAC[[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(OC(F)(F)F)cc(I)c1O
InChIInChI=1S/C9H7F3IN3O3/c10-9(11,12)19-5-1-4(3-15-16-8(14)18)7(17)6(13)2-5/h1-3,17H,(H3,14,16,18)
InChIKeyDLEVVVSLDPNCEU-UHFFFAOYSA-N
MW389.07 g/mol
LogP1.90
Rot. Bonds3

About [[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea

[[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea (PubChem CID 168533600) has the molecular formula C9H7F3IN3O3 and a molecular weight of 389.07 g/mol. Its IUPAC name is [[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea
PubChem CID168533600
Molecular FormulaC9H7F3IN3O3
Molecular Weight389.07 g/mol
Exact Mass388.95
IUPAC Name[[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(OC(F)(F)F)cc(I)c1O
InChIInChI=1S/C9H7F3IN3O3/c10-9(11,12)19-5-1-4(3-15-16-8(14)18)7(17)6(13)2-5/h1-3,17H,(H3,14,16,18)
InChIKeyDLEVVVSLDPNCEU-UHFFFAOYSA-N
XLogP1.90
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.07
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea with MolForge

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Related Compounds

[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 136887163
[(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea
CID 168534076
[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168533631
[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168533588
1-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-3-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 137138183
1,3-bis[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 3450915
[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
CID 793144
[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea
CID 135824495
2-hydroxy-N-[(E)-[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]benzamide
CID 135959938
[[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534303
[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168531916
[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 135504406

Frequently Asked Questions

What is the IUPAC name of [[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea?
The IUPAC name of [[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea (CID 168533600) is [[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea.
What is the SMILES notation for [[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea?
The canonical SMILES for [[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea is NC(=O)NN=Cc1cc(OC(F)(F)F)cc(I)c1O.
What is the InChIKey of [[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea?
The InChIKey is DLEVVVSLDPNCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3IN3O3/c10-9(11,12)19-5-1-4(3-15-16-8(14)18)7(17)6(13)2-5/h1-3,17H,(H3,14,16,18).
What are the key properties of [[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea?
[[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea has a molecular weight of 389.07 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-hydroxy-3-iodo-5-(trifluoromethoxy)phenyl]methylideneamino]urea is sourced from PubChem (CID 168533600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).