[(E)-1-(3-fluorophenyl)propylideneamino]thiourea

C10H12FN3S — CID 10900297

IUPAC[(E)-1-(3-fluorophenyl)propylideneamino]thiourea
SMILESCC/C(=N\NC(N)=S)c1cccc(F)c1
InChIInChI=1S/C10H12FN3S/c1-2-9(13-14-10(12)15)7-4-3-5-8(11)6-7/h3-6H,2H2,1H3,(H3,12,14,15)/b13-9+
InChIKeyTWPXQMDEDYHABH-UKTHLTGXSA-N
MW225.29 g/mol
LogP1.77
Rot. Bonds3

About [(E)-1-(3-fluorophenyl)propylideneamino]thiourea

[(E)-1-(3-fluorophenyl)propylideneamino]thiourea (PubChem CID 10900297) has the molecular formula C10H12FN3S and a molecular weight of 225.29 g/mol. Its IUPAC name is [(E)-1-(3-fluorophenyl)propylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(3-fluorophenyl)propylideneamino]thiourea
PubChem CID10900297
Molecular FormulaC10H12FN3S
Molecular Weight225.29 g/mol
Exact Mass225.07
IUPAC Name[(E)-1-(3-fluorophenyl)propylideneamino]thiourea
SMILESCC/C(=N\NC(N)=S)c1cccc(F)c1
InChIInChI=1S/C10H12FN3S/c1-2-9(13-14-10(12)15)7-4-3-5-8(11)6-7/h3-6H,2H2,1H3,(H3,12,14,15)/b13-9+
InChIKeyTWPXQMDEDYHABH-UKTHLTGXSA-N
XLogP1.77
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.77
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)-1-(3-fluorophenyl)propylideneamino]thiourea?
The IUPAC name of [(E)-1-(3-fluorophenyl)propylideneamino]thiourea (CID 10900297) is [(E)-1-(3-fluorophenyl)propylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(3-fluorophenyl)propylideneamino]thiourea?
The canonical SMILES for [(E)-1-(3-fluorophenyl)propylideneamino]thiourea is CC/C(=N\NC(N)=S)c1cccc(F)c1.
What is the InChIKey of [(E)-1-(3-fluorophenyl)propylideneamino]thiourea?
The InChIKey is TWPXQMDEDYHABH-UKTHLTGXSA-N. The full InChI is InChI=1S/C10H12FN3S/c1-2-9(13-14-10(12)15)7-4-3-5-8(11)6-7/h3-6H,2H2,1H3,(H3,12,14,15)/b13-9+.
What are the key properties of [(E)-1-(3-fluorophenyl)propylideneamino]thiourea?
[(E)-1-(3-fluorophenyl)propylideneamino]thiourea has a molecular weight of 225.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(3-fluorophenyl)propylideneamino]thiourea is sourced from PubChem (CID 10900297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).