1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

C10H15F3N4O2S — CID 19447624

IUPAC1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCOCCNC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C10H15F3N4O2S/c1-18-3-2-14-9(20)16-8-4-15-17(5-8)7-19-6-10(11,12)13/h4-5H,2-3,6-7H2,1H3,(H2,14,16,20)
InChIKeyZFYZJBUSCJVTMI-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.35
Rot. Bonds7

About 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19447624) has the molecular formula C10H15F3N4O2S and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19447624
Molecular FormulaC10H15F3N4O2S
Molecular Weight312.32 g/mol
Exact Mass312.09
IUPAC Name1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCOCCNC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C10H15F3N4O2S/c1-18-3-2-14-9(20)16-8-4-15-17(5-8)7-19-6-10(11,12)13/h4-5H,2-3,6-7H2,1H3,(H2,14,16,20)
InChIKeyZFYZJBUSCJVTMI-UHFFFAOYSA-N
XLogP1.35
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (CID 19447624) is 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is COCCNC(=S)Nc1cnn(COCC(F)(F)F)c1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is ZFYZJBUSCJVTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2S/c1-18-3-2-14-9(20)16-8-4-15-17(5-8)7-19-6-10(11,12)13/h4-5H,2-3,6-7H2,1H3,(H2,14,16,20).
What are the key properties of 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 312.32 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19447624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).