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

C10H15F3N4OS — CID 19446006

IUPAC1-propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCCCNC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C10H15F3N4OS/c1-2-3-14-9(19)16-8-4-15-17(5-8)7-18-6-10(11,12)13/h4-5H,2-3,6-7H2,1H3,(H2,14,16,19)
InChIKeyOYPPMJHJHIVZKQ-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.12
Rot. Bonds6

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

1-propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19446006) has the molecular formula C10H15F3N4OS and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19446006
Molecular FormulaC10H15F3N4OS
Molecular Weight296.32 g/mol
Exact Mass296.09
IUPAC Name1-propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCCCNC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C10H15F3N4OS/c1-2-3-14-9(19)16-8-4-15-17(5-8)7-18-6-10(11,12)13/h4-5H,2-3,6-7H2,1H3,(H2,14,16,19)
InChIKeyOYPPMJHJHIVZKQ-UHFFFAOYSA-N
XLogP2.12
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.12
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-propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (CID 19446006) is 1-propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is CCCNC(=S)Nc1cnn(COCC(F)(F)F)c1.
What is the InChIKey of 1-propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is OYPPMJHJHIVZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4OS/c1-2-3-14-9(19)16-8-4-15-17(5-8)7-18-6-10(11,12)13/h4-5H,2-3,6-7H2,1H3,(H2,14,16,19).
What are the key properties of 1-propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
1-propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 296.32 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19446006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).