1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea

C9H10F3N5S — CID 54298987

IUPAC1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESN#CCCn1ccc(NC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C9H10F3N5S/c10-9(11,12)6-14-8(18)15-7-2-5-17(16-7)4-1-3-13/h2,5H,1,4,6H2,(H2,14,15,16,18)
InChIKeySCVHSDJRYRGIOY-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.65
Rot. Bonds4

About 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea

1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 54298987) has the molecular formula C9H10F3N5S and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID54298987
Molecular FormulaC9H10F3N5S
Molecular Weight277.28 g/mol
Exact Mass277.06
IUPAC Name1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESN#CCCn1ccc(NC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C9H10F3N5S/c10-9(11,12)6-14-8(18)15-7-2-5-17(16-7)4-1-3-13/h2,5H,1,4,6H2,(H2,14,15,16,18)
InChIKeySCVHSDJRYRGIOY-UHFFFAOYSA-N
XLogP1.65
TPSA65.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.65
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-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea (CID 54298987) is 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea is N#CCCn1ccc(NC(=S)NCC(F)(F)F)n1.
What is the InChIKey of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is SCVHSDJRYRGIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5S/c10-9(11,12)6-14-8(18)15-7-2-5-17(16-7)4-1-3-13/h2,5H,1,4,6H2,(H2,14,15,16,18).
What are the key properties of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea?
1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 277.28 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 54298987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).