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

C15H14F3N3S — CID 2175359

IUPAC1-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCCc2ccccn2)c1
InChIInChI=1S/C15H14F3N3S/c16-15(17,18)11-4-3-6-13(10-11)21-14(22)20-9-7-12-5-1-2-8-19-12/h1-6,8,10H,7,9H2,(H2,20,21,22)
InChIKeySIVCCINPPNYVHP-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.63
Rot. Bonds4

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

1-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2175359) has the molecular formula C15H14F3N3S and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2175359
Molecular FormulaC15H14F3N3S
Molecular Weight325.36 g/mol
Exact Mass325.09
IUPAC Name1-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCCc2ccccn2)c1
InChIInChI=1S/C15H14F3N3S/c16-15(17,18)11-4-3-6-13(10-11)21-14(22)20-9-7-12-5-1-2-8-19-12/h1-6,8,10H,7,9H2,(H2,20,21,22)
InChIKeySIVCCINPPNYVHP-UHFFFAOYSA-N
XLogP3.63
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2175359) is 1-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NCCc2ccccn2)c1.
What is the InChIKey of 1-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is SIVCCINPPNYVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3S/c16-15(17,18)11-4-3-6-13(10-11)21-14(22)20-9-7-12-5-1-2-8-19-12/h1-6,8,10H,7,9H2,(H2,20,21,22).
What are the key properties of 1-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 325.36 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2175359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).