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

C10H15F3N4OS — CID 19583413

IUPAC1-propan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCC(C)NC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C10H15F3N4OS/c1-7(2)15-9(19)16-8-3-14-17(4-8)6-18-5-10(11,12)13/h3-4,7H,5-6H2,1-2H3,(H2,15,16,19)
InChIKeyMDXKNNARJIVNEB-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.11
Rot. Bonds5

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

1-propan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19583413) has the molecular formula C10H15F3N4OS and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-propan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19583413
Molecular FormulaC10H15F3N4OS
Molecular Weight296.32 g/mol
Exact Mass296.09
IUPAC Name1-propan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCC(C)NC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C10H15F3N4OS/c1-7(2)15-9(19)16-8-3-14-17(4-8)6-18-5-10(11,12)13/h3-4,7H,5-6H2,1-2H3,(H2,15,16,19)
InChIKeyMDXKNNARJIVNEB-UHFFFAOYSA-N
XLogP2.11
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-propan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (CID 19583413) is 1-propan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-propan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-propan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is CC(C)NC(=S)Nc1cnn(COCC(F)(F)F)c1.
What is the InChIKey of 1-propan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is MDXKNNARJIVNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4OS/c1-7(2)15-9(19)16-8-3-14-17(4-8)6-18-5-10(11,12)13/h3-4,7H,5-6H2,1-2H3,(H2,15,16,19).
What are the key properties of 1-propan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
1-propan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 296.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19583413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).