(3,4,5-trifluorophenyl)thiourea

C7H5F3N2S — CID 2783292

IUPAC(3,4,5-trifluorophenyl)thiourea
SMILESNC(=S)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C7H5F3N2S/c8-4-1-3(12-7(11)13)2-5(9)6(4)10/h1-2H,(H3,11,12,13)
InChIKeyPNGMYMPMZIKWEP-UHFFFAOYSA-N
MW206.19 g/mol
LogP1.76
Rot. Bonds1

About (3,4,5-trifluorophenyl)thiourea

(3,4,5-trifluorophenyl)thiourea (PubChem CID 2783292) has the molecular formula C7H5F3N2S and a molecular weight of 206.19 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl)thiourea.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl)thiourea
PubChem CID2783292
Molecular FormulaC7H5F3N2S
Molecular Weight206.19 g/mol
Exact Mass206.01
IUPAC Name(3,4,5-trifluorophenyl)thiourea
SMILESNC(=S)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C7H5F3N2S/c8-4-1-3(12-7(11)13)2-5(9)6(4)10/h1-2H,(H3,11,12,13)
InChIKeyPNGMYMPMZIKWEP-UHFFFAOYSA-N
XLogP1.76
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl)thiourea?
The IUPAC name of (3,4,5-trifluorophenyl)thiourea (CID 2783292) is (3,4,5-trifluorophenyl)thiourea.
What is the SMILES notation for (3,4,5-trifluorophenyl)thiourea?
The canonical SMILES for (3,4,5-trifluorophenyl)thiourea is NC(=S)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of (3,4,5-trifluorophenyl)thiourea?
The InChIKey is PNGMYMPMZIKWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2S/c8-4-1-3(12-7(11)13)2-5(9)6(4)10/h1-2H,(H3,11,12,13).
What are the key properties of (3,4,5-trifluorophenyl)thiourea?
(3,4,5-trifluorophenyl)thiourea has a molecular weight of 206.19 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl)thiourea is sourced from PubChem (CID 2783292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).