1-(2,4-difluorophenyl)-3-(furan-2-carbonylamino)thiourea

C12H9F2N3O2S — CID 978078

IUPAC1-(2,4-difluorophenyl)-3-(furan-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1F)c1ccco1
InChIInChI=1S/C12H9F2N3O2S/c13-7-3-4-9(8(14)6-7)15-12(20)17-16-11(18)10-2-1-5-19-10/h1-6H,(H,16,18)(H2,15,17,20)
InChIKeyRUAWKLJBMPEFSF-UHFFFAOYSA-N
MW297.29 g/mol
LogP2.19
Rot. Bonds2

About 1-(2,4-difluorophenyl)-3-(furan-2-carbonylamino)thiourea

1-(2,4-difluorophenyl)-3-(furan-2-carbonylamino)thiourea (PubChem CID 978078) has the molecular formula C12H9F2N3O2S and a molecular weight of 297.29 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(furan-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(furan-2-carbonylamino)thiourea
PubChem CID978078
Molecular FormulaC12H9F2N3O2S
Molecular Weight297.29 g/mol
Exact Mass297.04
IUPAC Name1-(2,4-difluorophenyl)-3-(furan-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1F)c1ccco1
InChIInChI=1S/C12H9F2N3O2S/c13-7-3-4-9(8(14)6-7)15-12(20)17-16-11(18)10-2-1-5-19-10/h1-6H,(H,16,18)(H2,15,17,20)
InChIKeyRUAWKLJBMPEFSF-UHFFFAOYSA-N
XLogP2.19
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2,4-difluorophenyl)-3-(furan-2-carbonylamino)thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(furan-2-carbonylamino)thiourea (CID 978078) is 1-(2,4-difluorophenyl)-3-(furan-2-carbonylamino)thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(furan-2-carbonylamino)thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(furan-2-carbonylamino)thiourea is O=C(NNC(=S)Nc1ccc(F)cc1F)c1ccco1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(furan-2-carbonylamino)thiourea?
The InChIKey is RUAWKLJBMPEFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O2S/c13-7-3-4-9(8(14)6-7)15-12(20)17-16-11(18)10-2-1-5-19-10/h1-6H,(H,16,18)(H2,15,17,20).
What are the key properties of 1-(2,4-difluorophenyl)-3-(furan-2-carbonylamino)thiourea?
1-(2,4-difluorophenyl)-3-(furan-2-carbonylamino)thiourea has a molecular weight of 297.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(furan-2-carbonylamino)thiourea is sourced from PubChem (CID 978078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).