1-ethyl-3-(fluoromethyl)thiourea

C4H9FN2S — CID 59109251

IUPAC1-ethyl-3-(fluoromethyl)thiourea
SMILESCCNC(=S)NCF
InChIInChI=1S/C4H9FN2S/c1-2-6-4(8)7-3-5/h2-3H2,1H3,(H2,6,7,8)
InChIKeyIWAXOVYLNCPYEP-UHFFFAOYSA-N
MW136.19 g/mol
LogP0.40
Rot. Bonds2

About 1-ethyl-3-(fluoromethyl)thiourea

1-ethyl-3-(fluoromethyl)thiourea (PubChem CID 59109251) has the molecular formula C4H9FN2S and a molecular weight of 136.19 g/mol. Its IUPAC name is 1-ethyl-3-(fluoromethyl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(fluoromethyl)thiourea
PubChem CID59109251
Molecular FormulaC4H9FN2S
Molecular Weight136.19 g/mol
Exact Mass136.05
IUPAC Name1-ethyl-3-(fluoromethyl)thiourea
SMILESCCNC(=S)NCF
InChIInChI=1S/C4H9FN2S/c1-2-6-4(8)7-3-5/h2-3H2,1H3,(H2,6,7,8)
InChIKeyIWAXOVYLNCPYEP-UHFFFAOYSA-N
XLogP0.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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-(fluoromethyl)thiourea?
The IUPAC name of 1-ethyl-3-(fluoromethyl)thiourea (CID 59109251) is 1-ethyl-3-(fluoromethyl)thiourea.
What is the SMILES notation for 1-ethyl-3-(fluoromethyl)thiourea?
The canonical SMILES for 1-ethyl-3-(fluoromethyl)thiourea is CCNC(=S)NCF.
What is the InChIKey of 1-ethyl-3-(fluoromethyl)thiourea?
The InChIKey is IWAXOVYLNCPYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9FN2S/c1-2-6-4(8)7-3-5/h2-3H2,1H3,(H2,6,7,8).
What are the key properties of 1-ethyl-3-(fluoromethyl)thiourea?
1-ethyl-3-(fluoromethyl)thiourea has a molecular weight of 136.19 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(fluoromethyl)thiourea is sourced from PubChem (CID 59109251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).