[(E)-2-(2-fluoro-4-pyridinyl)ethylideneamino]thiourea

C8H9FN4S — CID 121414850

IUPAC[(E)-2-(2-fluoro-4-pyridinyl)ethylideneamino]thiourea
SMILESNC(=S)N/N=C/Cc1ccnc(F)c1
InChIInChI=1S/C8H9FN4S/c9-7-5-6(1-3-11-7)2-4-12-13-8(10)14/h1,3-5H,2H2,(H3,10,13,14)/b12-4+
InChIKeyPVXKYKVYEIMSJG-UUILKARUSA-N
MW212.25 g/mol
LogP0.58
Rot. Bonds3

About [(E)-2-(2-fluoro-4-pyridinyl)ethylideneamino]thiourea

[(E)-2-(2-fluoro-4-pyridinyl)ethylideneamino]thiourea (PubChem CID 121414850) has the molecular formula C8H9FN4S and a molecular weight of 212.25 g/mol. Its IUPAC name is [(E)-2-(2-fluoro-4-pyridinyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-2-(2-fluoro-4-pyridinyl)ethylideneamino]thiourea
PubChem CID121414850
Molecular FormulaC8H9FN4S
Molecular Weight212.25 g/mol
Exact Mass212.05
IUPAC Name[(E)-2-(2-fluoro-4-pyridinyl)ethylideneamino]thiourea
SMILESNC(=S)N/N=C/Cc1ccnc(F)c1
InChIInChI=1S/C8H9FN4S/c9-7-5-6(1-3-11-7)2-4-12-13-8(10)14/h1,3-5H,2H2,(H3,10,13,14)/b12-4+
InChIKeyPVXKYKVYEIMSJG-UUILKARUSA-N
XLogP0.58
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(2-fluoro-4-pyridinyl)ethylideneamino]thiourea?
The IUPAC name of [(E)-2-(2-fluoro-4-pyridinyl)ethylideneamino]thiourea (CID 121414850) is [(E)-2-(2-fluoro-4-pyridinyl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-2-(2-fluoro-4-pyridinyl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-2-(2-fluoro-4-pyridinyl)ethylideneamino]thiourea is NC(=S)N/N=C/Cc1ccnc(F)c1.
What is the InChIKey of [(E)-2-(2-fluoro-4-pyridinyl)ethylideneamino]thiourea?
The InChIKey is PVXKYKVYEIMSJG-UUILKARUSA-N. The full InChI is InChI=1S/C8H9FN4S/c9-7-5-6(1-3-11-7)2-4-12-13-8(10)14/h1,3-5H,2H2,(H3,10,13,14)/b12-4+.
What are the key properties of [(E)-2-(2-fluoro-4-pyridinyl)ethylideneamino]thiourea?
[(E)-2-(2-fluoro-4-pyridinyl)ethylideneamino]thiourea has a molecular weight of 212.25 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2-fluoro-4-pyridinyl)ethylideneamino]thiourea is sourced from PubChem (CID 121414850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).