1-(2,3,4,5,6-pentafluorophenyl)-3-thiophen-2-ylurea

C11H5F5N2OS — CID 12005044

IUPAC1-(2,3,4,5,6-pentafluorophenyl)-3-thiophen-2-ylurea
SMILESO=C(Nc1cccs1)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H5F5N2OS/c12-5-6(13)8(15)10(9(16)7(5)14)18-11(19)17-4-2-1-3-20-4/h1-3H,(H2,17,18,19)
InChIKeyXWCIBIFZBCTNSY-UHFFFAOYSA-N
MW308.23 g/mol
LogP4.09
Rot. Bonds2

About 1-(2,3,4,5,6-pentafluorophenyl)-3-thiophen-2-ylurea

1-(2,3,4,5,6-pentafluorophenyl)-3-thiophen-2-ylurea (PubChem CID 12005044) has the molecular formula C11H5F5N2OS and a molecular weight of 308.23 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)-3-thiophen-2-ylurea
PubChem CID12005044
Molecular FormulaC11H5F5N2OS
Molecular Weight308.23 g/mol
Exact Mass308.00
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)-3-thiophen-2-ylurea
SMILESO=C(Nc1cccs1)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H5F5N2OS/c12-5-6(13)8(15)10(9(16)7(5)14)18-11(19)17-4-2-1-3-20-4/h1-3H,(H2,17,18,19)
InChIKeyXWCIBIFZBCTNSY-UHFFFAOYSA-N
XLogP4.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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CID 2812721
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CID 3538663
N-(2-methylphenyl)-N'-thien-2-ylurea
CID 3237082
N-(2,4-difluorophenyl)-N'-thien-2-ylurea
CID 4101595
1-Phenyl-3-(thiophen-2-ylmethyl)thiourea
CID 841821
1-Phenyl-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 2998480
N-(2-chlorophenyl)-N'-thien-2-ylurea
CID 3238296
N-(3-ethylphenyl)-N'-thien-2-ylurea
CID 3242865
N-(4-ethylphenyl)-N'-thien-2-ylurea
CID 3245074
1-(4-Fluorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 3639889
N-(4-fluorophenyl)-2-thien-2-yl-1,3-thiazolidine-3-carbothioamide
CID 4130828
1-(3,5-Dimethylphenyl)-3-(thiophen-2-YL)urea
CID 16011363

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-3-thiophen-2-ylurea?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-3-thiophen-2-ylurea (CID 12005044) is 1-(2,3,4,5,6-pentafluorophenyl)-3-thiophen-2-ylurea.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)-3-thiophen-2-ylurea?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)-3-thiophen-2-ylurea is O=C(Nc1cccs1)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)-3-thiophen-2-ylurea?
The InChIKey is XWCIBIFZBCTNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F5N2OS/c12-5-6(13)8(15)10(9(16)7(5)14)18-11(19)17-4-2-1-3-20-4/h1-3H,(H2,17,18,19).
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)-3-thiophen-2-ylurea?
1-(2,3,4,5,6-pentafluorophenyl)-3-thiophen-2-ylurea has a molecular weight of 308.23 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)-3-thiophen-2-ylurea is sourced from PubChem (CID 12005044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).