1-(2,3-difluorobenzenecarbothioyl)-1,3,3-trifluorourea

C8H3F5N2OS — CID 87475466

IUPAC1-(2,3-difluorobenzenecarbothioyl)-1,3,3-trifluorourea
SMILESO=C(N(F)F)N(F)C(=S)c1cccc(F)c1F
InChIInChI=1S/C8H3F5N2OS/c9-5-3-1-2-4(6(5)10)7(17)14(11)8(16)15(12)13/h1-3H
InChIKeyOCOXOODAULWIPX-UHFFFAOYSA-N
MW270.18 g/mol
LogP3.02
Rot. Bonds1

About 1-(2,3-difluorobenzenecarbothioyl)-1,3,3-trifluorourea

1-(2,3-difluorobenzenecarbothioyl)-1,3,3-trifluorourea (PubChem CID 87475466) has the molecular formula C8H3F5N2OS and a molecular weight of 270.18 g/mol. Its IUPAC name is 1-(2,3-difluorobenzenecarbothioyl)-1,3,3-trifluorourea.

Molecular Properties

Compound Name1-(2,3-difluorobenzenecarbothioyl)-1,3,3-trifluorourea
PubChem CID87475466
Molecular FormulaC8H3F5N2OS
Molecular Weight270.18 g/mol
Exact Mass269.99
IUPAC Name1-(2,3-difluorobenzenecarbothioyl)-1,3,3-trifluorourea
SMILESO=C(N(F)F)N(F)C(=S)c1cccc(F)c1F
InChIInChI=1S/C8H3F5N2OS/c9-5-3-1-2-4(6(5)10)7(17)14(11)8(16)15(12)13/h1-3H
InChIKeyOCOXOODAULWIPX-UHFFFAOYSA-N
XLogP3.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.18
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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-difluorobenzenecarbothioyl)-1,3,3-trifluorourea?
The IUPAC name of 1-(2,3-difluorobenzenecarbothioyl)-1,3,3-trifluorourea (CID 87475466) is 1-(2,3-difluorobenzenecarbothioyl)-1,3,3-trifluorourea.
What is the SMILES notation for 1-(2,3-difluorobenzenecarbothioyl)-1,3,3-trifluorourea?
The canonical SMILES for 1-(2,3-difluorobenzenecarbothioyl)-1,3,3-trifluorourea is O=C(N(F)F)N(F)C(=S)c1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorobenzenecarbothioyl)-1,3,3-trifluorourea?
The InChIKey is OCOXOODAULWIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F5N2OS/c9-5-3-1-2-4(6(5)10)7(17)14(11)8(16)15(12)13/h1-3H.
What are the key properties of 1-(2,3-difluorobenzenecarbothioyl)-1,3,3-trifluorourea?
1-(2,3-difluorobenzenecarbothioyl)-1,3,3-trifluorourea has a molecular weight of 270.18 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorobenzenecarbothioyl)-1,3,3-trifluorourea is sourced from PubChem (CID 87475466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).