1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,6-difluorophenyl)thiourea

C15H8F8N2S — CID 2804008

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,6-difluorophenyl)thiourea
SMILESFc1cccc(F)c1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H8F8N2S/c16-10-2-1-3-11(17)12(10)25-13(26)24-9-5-7(14(18,19)20)4-8(6-9)15(21,22)23/h1-6H,(H2,24,25,26)
InChIKeyONURPUQVEJPNIQ-UHFFFAOYSA-N
MW400.29 g/mol
LogP5.81
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,6-difluorophenyl)thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,6-difluorophenyl)thiourea (PubChem CID 2804008) has the molecular formula C15H8F8N2S and a molecular weight of 400.29 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,6-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,6-difluorophenyl)thiourea
PubChem CID2804008
Molecular FormulaC15H8F8N2S
Molecular Weight400.29 g/mol
Exact Mass400.03
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,6-difluorophenyl)thiourea
SMILESFc1cccc(F)c1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H8F8N2S/c16-10-2-1-3-11(17)12(10)25-13(26)24-9-5-7(14(18,19)20)4-8(6-9)15(21,22)23/h1-6H,(H2,24,25,26)
InChIKeyONURPUQVEJPNIQ-UHFFFAOYSA-N
XLogP5.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.29
LogP ≤ 55.81
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 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,6-difluorophenyl)thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,6-difluorophenyl)thiourea (CID 2804008) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,6-difluorophenyl)thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,6-difluorophenyl)thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,6-difluorophenyl)thiourea is Fc1cccc(F)c1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,6-difluorophenyl)thiourea?
The InChIKey is ONURPUQVEJPNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F8N2S/c16-10-2-1-3-11(17)12(10)25-13(26)24-9-5-7(14(18,19)20)4-8(6-9)15(21,22)23/h1-6H,(H2,24,25,26).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,6-difluorophenyl)thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,6-difluorophenyl)thiourea has a molecular weight of 400.29 g/mol, XLogP of 5.81, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,6-difluorophenyl)thiourea is sourced from PubChem (CID 2804008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).