1-(2-phenylethyl)-3-(2,3,4-trifluorophenyl)thiourea

C15H13F3N2S — CID 714532

IUPAC1-(2-phenylethyl)-3-(2,3,4-trifluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCCc2ccccc2)c(F)c1F
InChIInChI=1S/C15H13F3N2S/c16-11-6-7-12(14(18)13(11)17)20-15(21)19-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,19,20,21)
InChIKeyMLMSWRFVLJZNRV-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.63
Rot. Bonds4

About 1-(2-phenylethyl)-3-(2,3,4-trifluorophenyl)thiourea

1-(2-phenylethyl)-3-(2,3,4-trifluorophenyl)thiourea (PubChem CID 714532) has the molecular formula C15H13F3N2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-(2,3,4-trifluorophenyl)thiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-(2,3,4-trifluorophenyl)thiourea
PubChem CID714532
Molecular FormulaC15H13F3N2S
Molecular Weight310.34 g/mol
Exact Mass310.08
IUPAC Name1-(2-phenylethyl)-3-(2,3,4-trifluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCCc2ccccc2)c(F)c1F
InChIInChI=1S/C15H13F3N2S/c16-11-6-7-12(14(18)13(11)17)20-15(21)19-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,19,20,21)
InChIKeyMLMSWRFVLJZNRV-UHFFFAOYSA-N
XLogP3.63
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.63
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 1-(2-phenylethyl)-3-(2,3,4-trifluorophenyl)thiourea?
The IUPAC name of 1-(2-phenylethyl)-3-(2,3,4-trifluorophenyl)thiourea (CID 714532) is 1-(2-phenylethyl)-3-(2,3,4-trifluorophenyl)thiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-(2,3,4-trifluorophenyl)thiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-(2,3,4-trifluorophenyl)thiourea is Fc1ccc(NC(=S)NCCc2ccccc2)c(F)c1F.
What is the InChIKey of 1-(2-phenylethyl)-3-(2,3,4-trifluorophenyl)thiourea?
The InChIKey is MLMSWRFVLJZNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2S/c16-11-6-7-12(14(18)13(11)17)20-15(21)19-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,19,20,21).
What are the key properties of 1-(2-phenylethyl)-3-(2,3,4-trifluorophenyl)thiourea?
1-(2-phenylethyl)-3-(2,3,4-trifluorophenyl)thiourea has a molecular weight of 310.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-(2,3,4-trifluorophenyl)thiourea is sourced from PubChem (CID 714532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).