[(E)-[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]thiourea

C14H11F2N3S — CID 46232385

IUPAC[(E)-[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C14H11F2N3S/c15-10-7-5-9(6-8-10)13(18-19-14(17)20)11-3-1-2-4-12(11)16/h1-8H,(H3,17,19,20)/b18-13+
InChIKeyRZBHCOGGSKQEEW-QGOAFFKASA-N
MW291.33 g/mol
LogP2.55
Rot. Bonds3

About [(E)-[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]thiourea

[(E)-[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]thiourea (PubChem CID 46232385) has the molecular formula C14H11F2N3S and a molecular weight of 291.33 g/mol. Its IUPAC name is [(E)-[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]thiourea
PubChem CID46232385
Molecular FormulaC14H11F2N3S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name[(E)-[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C14H11F2N3S/c15-10-7-5-9(6-8-10)13(18-19-14(17)20)11-3-1-2-4-12(11)16/h1-8H,(H3,17,19,20)/b18-13+
InChIKeyRZBHCOGGSKQEEW-QGOAFFKASA-N
XLogP2.55
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of [(E)-[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]thiourea?
The IUPAC name of [(E)-[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]thiourea (CID 46232385) is [(E)-[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]thiourea?
The canonical SMILES for [(E)-[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]thiourea is NC(=S)N/N=C(\c1ccc(F)cc1)c1ccccc1F.
What is the InChIKey of [(E)-[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]thiourea?
The InChIKey is RZBHCOGGSKQEEW-QGOAFFKASA-N. The full InChI is InChI=1S/C14H11F2N3S/c15-10-7-5-9(6-8-10)13(18-19-14(17)20)11-3-1-2-4-12(11)16/h1-8H,(H3,17,19,20)/b18-13+.
What are the key properties of [(E)-[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]thiourea?
[(E)-[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]thiourea has a molecular weight of 291.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]thiourea is sourced from PubChem (CID 46232385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).