[3,5-dichloro-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]thiourea

C13H8Cl2F3N3OS — CID 169357762

IUPAC[3,5-dichloro-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]thiourea
SMILESNC(=S)Nc1cc(Cl)c(Oc2cccc(C(F)(F)F)n2)c(Cl)c1
InChIInChI=1S/C13H8Cl2F3N3OS/c14-7-4-6(20-12(19)23)5-8(15)11(7)22-10-3-1-2-9(21-10)13(16,17)18/h1-5H,(H3,19,20,23)
InChIKeyNKYPOIDYCDLZDL-UHFFFAOYSA-N
MW382.19 g/mol
LogP4.86
Rot. Bonds3

About [3,5-dichloro-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]thiourea

[3,5-dichloro-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]thiourea (PubChem CID 169357762) has the molecular formula C13H8Cl2F3N3OS and a molecular weight of 382.19 g/mol. Its IUPAC name is [3,5-dichloro-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]thiourea.

Molecular Properties

Compound Name[3,5-dichloro-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]thiourea
PubChem CID169357762
Molecular FormulaC13H8Cl2F3N3OS
Molecular Weight382.19 g/mol
Exact Mass380.97
IUPAC Name[3,5-dichloro-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]thiourea
SMILESNC(=S)Nc1cc(Cl)c(Oc2cccc(C(F)(F)F)n2)c(Cl)c1
InChIInChI=1S/C13H8Cl2F3N3OS/c14-7-4-6(20-12(19)23)5-8(15)11(7)22-10-3-1-2-9(21-10)13(16,17)18/h1-5H,(H3,19,20,23)
InChIKeyNKYPOIDYCDLZDL-UHFFFAOYSA-N
XLogP4.86
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [3,5-dichloro-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]thiourea?
The IUPAC name of [3,5-dichloro-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]thiourea (CID 169357762) is [3,5-dichloro-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]thiourea.
What is the SMILES notation for [3,5-dichloro-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]thiourea?
The canonical SMILES for [3,5-dichloro-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]thiourea is NC(=S)Nc1cc(Cl)c(Oc2cccc(C(F)(F)F)n2)c(Cl)c1.
What is the InChIKey of [3,5-dichloro-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]thiourea?
The InChIKey is NKYPOIDYCDLZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3N3OS/c14-7-4-6(20-12(19)23)5-8(15)11(7)22-10-3-1-2-9(21-10)13(16,17)18/h1-5H,(H3,19,20,23).
What are the key properties of [3,5-dichloro-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]thiourea?
[3,5-dichloro-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]thiourea has a molecular weight of 382.19 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]thiourea is sourced from PubChem (CID 169357762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).