1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]thiourea

C13H7F7N4S — CID 22303590

IUPAC1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)N(Nc1c(F)c(F)nc(F)c1F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H7F7N4S/c14-7-9(8(15)11(17)22-10(7)16)23-24(12(21)25)6-3-1-2-5(4-6)13(18,19)20/h1-4H,(H2,21,25)(H,22,23)
InChIKeyZNKPMWOAVSNHPX-UHFFFAOYSA-N
MW384.28 g/mol
LogP3.73
Rot. Bonds3

About 1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]thiourea

1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 22303590) has the molecular formula C13H7F7N4S and a molecular weight of 384.28 g/mol. Its IUPAC name is 1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID22303590
Molecular FormulaC13H7F7N4S
Molecular Weight384.28 g/mol
Exact Mass384.03
IUPAC Name1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)N(Nc1c(F)c(F)nc(F)c1F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H7F7N4S/c14-7-9(8(15)11(17)22-10(7)16)23-24(12(21)25)6-3-1-2-5(4-6)13(18,19)20/h1-4H,(H2,21,25)(H,22,23)
InChIKeyZNKPMWOAVSNHPX-UHFFFAOYSA-N
XLogP3.73
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]thiourea (CID 22303590) is 1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]thiourea is NC(=S)N(Nc1c(F)c(F)nc(F)c1F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is ZNKPMWOAVSNHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F7N4S/c14-7-9(8(15)11(17)22-10(7)16)23-24(12(21)25)6-3-1-2-5(4-6)13(18,19)20/h1-4H,(H2,21,25)(H,22,23).
What are the key properties of 1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]thiourea?
1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 384.28 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 22303590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).