1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea

C13H10F3N3S — CID 19655536

IUPAC1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)Nc1cccnc1
InChIInChI=1S/C13H10F3N3S/c14-13(15,16)10-5-1-2-6-11(10)19-12(20)18-9-4-3-7-17-8-9/h1-8H,(H2,18,19,20)
InChIKeyRGDPUHCFKPGVSP-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.91
Rot. Bonds2

About 1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea

1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 19655536) has the molecular formula C13H10F3N3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID19655536
Molecular FormulaC13H10F3N3S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Name1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)Nc1cccnc1
InChIInChI=1S/C13H10F3N3S/c14-13(15,16)10-5-1-2-6-11(10)19-12(20)18-9-4-3-7-17-8-9/h1-8H,(H2,18,19,20)
InChIKeyRGDPUHCFKPGVSP-UHFFFAOYSA-N
XLogP3.91
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hydroxymethyl)phenyl]-3-pyridin-3-ylthiourea
CID 718371
1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 127058276
1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea
CID 23882817
1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea
CID 4224066
1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17300035
1-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17375392
1-prop-2-ynyl-3-pyridin-3-ylthiourea
CID 130744162
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea
CID 23850478
1-(2-hydroxyethyl)-3-pyridin-3-ylthiourea
CID 21497182
1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 87654898
N-pyridin-3-yl-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 75414453
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19687464

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea (CID 19655536) is 1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)Nc1cccnc1.
What is the InChIKey of 1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is RGDPUHCFKPGVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3S/c14-13(15,16)10-5-1-2-6-11(10)19-12(20)18-9-4-3-7-17-8-9/h1-8H,(H2,18,19,20).
What are the key properties of 1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea?
1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 297.31 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19655536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).