[[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea

C9H8F3N3OS — CID 168536031

IUPAC[[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(OC(F)F)ccc1F
InChIInChI=1S/C9H8F3N3OS/c10-7-2-1-6(16-8(11)12)3-5(7)4-14-15-9(13)17/h1-4,8H,(H3,13,15,17)
InChIKeyDZXLQKSNGCTYRC-UHFFFAOYSA-N
MW263.24 g/mol
LogP1.59
Rot. Bonds4

About [[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea

[[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea (PubChem CID 168536031) has the molecular formula C9H8F3N3OS and a molecular weight of 263.24 g/mol. Its IUPAC name is [[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea
PubChem CID168536031
Molecular FormulaC9H8F3N3OS
Molecular Weight263.24 g/mol
Exact Mass263.03
IUPAC Name[[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(OC(F)F)ccc1F
InChIInChI=1S/C9H8F3N3OS/c10-7-2-1-6(16-8(11)12)3-5(7)4-14-15-9(13)17/h1-4,8H,(H3,13,15,17)
InChIKeyDZXLQKSNGCTYRC-UHFFFAOYSA-N
XLogP1.59
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 51.59
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 [[5-(difluoromethoxy)-2-fluorophenyl]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

[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168534129
[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea
CID 168536459
[[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534303
[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 168534705
[[2-(difluoromethoxy)-5-fluorophenyl]methylideneamino]urea
CID 168534079
[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168535358
[(2,3,6-trifluorophenyl)methylideneamino]thiourea
CID 168534157
[(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea
CID 168536053
(NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 134586070
ethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate
CID 6905460
[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea
CID 168536107
[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168534216

Frequently Asked Questions

What is the IUPAC name of [[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea?
The IUPAC name of [[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea (CID 168536031) is [[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(OC(F)F)ccc1F.
What is the InChIKey of [[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea?
The InChIKey is DZXLQKSNGCTYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3OS/c10-7-2-1-6(16-8(11)12)3-5(7)4-14-15-9(13)17/h1-4,8H,(H3,13,15,17).
What are the key properties of [[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea?
[[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea has a molecular weight of 263.24 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 168536031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).