1-ethyl-3-[(E)-(4-fluorophenyl)methylideneamino]thiourea

C10H12FN3S — CID 6904596

IUPAC1-ethyl-3-[(E)-(4-fluorophenyl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccc(F)cc1
InChIInChI=1S/C10H12FN3S/c1-2-12-10(15)14-13-7-8-3-5-9(11)6-4-8/h3-7H,2H2,1H3,(H2,12,14,15)/b13-7+
InChIKeyKUDXTOFHRPICRO-NTUHNPAUSA-N
MW225.29 g/mol
LogP1.64
Rot. Bonds3

About 1-ethyl-3-[(E)-(4-fluorophenyl)methylideneamino]thiourea

1-ethyl-3-[(E)-(4-fluorophenyl)methylideneamino]thiourea (PubChem CID 6904596) has the molecular formula C10H12FN3S and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-(4-fluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-(4-fluorophenyl)methylideneamino]thiourea
PubChem CID6904596
Molecular FormulaC10H12FN3S
Molecular Weight225.29 g/mol
Exact Mass225.07
IUPAC Name1-ethyl-3-[(E)-(4-fluorophenyl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccc(F)cc1
InChIInChI=1S/C10H12FN3S/c1-2-12-10(15)14-13-7-8-3-5-9(11)6-4-8/h3-7H,2H2,1H3,(H2,12,14,15)/b13-7+
InChIKeyKUDXTOFHRPICRO-NTUHNPAUSA-N
XLogP1.64
TPSA36.42 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 ≤ 51.64
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 1-ethyl-3-[(E)-(4-fluorophenyl)methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-(4-fluorophenyl)methylideneamino]thiourea (CID 6904596) is 1-ethyl-3-[(E)-(4-fluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-(4-fluorophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-(4-fluorophenyl)methylideneamino]thiourea is CCNC(=S)N/N=C/c1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[(E)-(4-fluorophenyl)methylideneamino]thiourea?
The InChIKey is KUDXTOFHRPICRO-NTUHNPAUSA-N. The full InChI is InChI=1S/C10H12FN3S/c1-2-12-10(15)14-13-7-8-3-5-9(11)6-4-8/h3-7H,2H2,1H3,(H2,12,14,15)/b13-7+.
What are the key properties of 1-ethyl-3-[(E)-(4-fluorophenyl)methylideneamino]thiourea?
1-ethyl-3-[(E)-(4-fluorophenyl)methylideneamino]thiourea has a molecular weight of 225.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-(4-fluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 6904596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).