[3-(trifluoromethyl)phenyl]thiourea

C8H7F3N2S — CID 735844

IUPAC[3-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H7F3N2S/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14)
InChIKeyWKRUQAYFMKZMPJ-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.36
Rot. Bonds1

About [3-(trifluoromethyl)phenyl]thiourea

[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 735844) has the molecular formula C8H7F3N2S and a molecular weight of 220.22 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]thiourea
PubChem CID735844
Molecular FormulaC8H7F3N2S
Molecular Weight220.22 g/mol
Exact Mass220.03
IUPAC Name[3-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H7F3N2S/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14)
InChIKeyWKRUQAYFMKZMPJ-UHFFFAOYSA-N
XLogP2.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 [3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of [3-(trifluoromethyl)phenyl]thiourea (CID 735844) is [3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for [3-(trifluoromethyl)phenyl]thiourea is NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is WKRUQAYFMKZMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2S/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14).
What are the key properties of [3-(trifluoromethyl)phenyl]thiourea?
[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 220.22 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 735844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).