1-ethyl-3-(4-fluoroanilino)thiourea

C9H12FN3S — CID 8669166

IUPAC1-ethyl-3-(4-fluoroanilino)thiourea
SMILESCCNC(=S)NNc1ccc(F)cc1
InChIInChI=1S/C9H12FN3S/c1-2-11-9(14)13-12-8-5-3-7(10)4-6-8/h3-6,12H,2H2,1H3,(H2,11,13,14)
InChIKeyAOQJOAIMHLQTII-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.64
Rot. Bonds3

About 1-ethyl-3-(4-fluoroanilino)thiourea

1-ethyl-3-(4-fluoroanilino)thiourea (PubChem CID 8669166) has the molecular formula C9H12FN3S and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-ethyl-3-(4-fluoroanilino)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(4-fluoroanilino)thiourea
PubChem CID8669166
Molecular FormulaC9H12FN3S
Molecular Weight213.28 g/mol
Exact Mass213.07
IUPAC Name1-ethyl-3-(4-fluoroanilino)thiourea
SMILESCCNC(=S)NNc1ccc(F)cc1
InChIInChI=1S/C9H12FN3S/c1-2-11-9(14)13-12-8-5-3-7(10)4-6-8/h3-6,12H,2H2,1H3,(H2,11,13,14)
InChIKeyAOQJOAIMHLQTII-UHFFFAOYSA-N
XLogP1.64
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(4-fluoroanilino)thiourea?
The IUPAC name of 1-ethyl-3-(4-fluoroanilino)thiourea (CID 8669166) is 1-ethyl-3-(4-fluoroanilino)thiourea.
What is the SMILES notation for 1-ethyl-3-(4-fluoroanilino)thiourea?
The canonical SMILES for 1-ethyl-3-(4-fluoroanilino)thiourea is CCNC(=S)NNc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-(4-fluoroanilino)thiourea?
The InChIKey is AOQJOAIMHLQTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3S/c1-2-11-9(14)13-12-8-5-3-7(10)4-6-8/h3-6,12H,2H2,1H3,(H2,11,13,14).
What are the key properties of 1-ethyl-3-(4-fluoroanilino)thiourea?
1-ethyl-3-(4-fluoroanilino)thiourea has a molecular weight of 213.28 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-fluoroanilino)thiourea is sourced from PubChem (CID 8669166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).