1-hydroxy-1-[[5-(6,6,6-trifluorohexyl)thiophen-2-yl]methyl]urea

C12H17F3N2O2S — CID 54212794

IUPAC1-hydroxy-1-[[5-(6,6,6-trifluorohexyl)thiophen-2-yl]methyl]urea
SMILESNC(=O)N(O)Cc1ccc(CCCCCC(F)(F)F)s1
InChIInChI=1S/C12H17F3N2O2S/c13-12(14,15)7-3-1-2-4-9-5-6-10(20-9)8-17(19)11(16)18/h5-6,19H,1-4,7-8H2,(H2,16,18)
InChIKeyPXCFTFMRXYOCQO-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.68
Rot. Bonds7

About 1-hydroxy-1-[[5-(6,6,6-trifluorohexyl)thiophen-2-yl]methyl]urea

1-hydroxy-1-[[5-(6,6,6-trifluorohexyl)thiophen-2-yl]methyl]urea (PubChem CID 54212794) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-hydroxy-1-[[5-(6,6,6-trifluorohexyl)thiophen-2-yl]methyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[[5-(6,6,6-trifluorohexyl)thiophen-2-yl]methyl]urea
PubChem CID54212794
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name1-hydroxy-1-[[5-(6,6,6-trifluorohexyl)thiophen-2-yl]methyl]urea
SMILESNC(=O)N(O)Cc1ccc(CCCCCC(F)(F)F)s1
InChIInChI=1S/C12H17F3N2O2S/c13-12(14,15)7-3-1-2-4-9-5-6-10(20-9)8-17(19)11(16)18/h5-6,19H,1-4,7-8H2,(H2,16,18)
InChIKeyPXCFTFMRXYOCQO-UHFFFAOYSA-N
XLogP3.68
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[[5-(6,6,6-trifluorohexyl)thiophen-2-yl]methyl]urea?
The IUPAC name of 1-hydroxy-1-[[5-(6,6,6-trifluorohexyl)thiophen-2-yl]methyl]urea (CID 54212794) is 1-hydroxy-1-[[5-(6,6,6-trifluorohexyl)thiophen-2-yl]methyl]urea.
What is the SMILES notation for 1-hydroxy-1-[[5-(6,6,6-trifluorohexyl)thiophen-2-yl]methyl]urea?
The canonical SMILES for 1-hydroxy-1-[[5-(6,6,6-trifluorohexyl)thiophen-2-yl]methyl]urea is NC(=O)N(O)Cc1ccc(CCCCCC(F)(F)F)s1.
What is the InChIKey of 1-hydroxy-1-[[5-(6,6,6-trifluorohexyl)thiophen-2-yl]methyl]urea?
The InChIKey is PXCFTFMRXYOCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c13-12(14,15)7-3-1-2-4-9-5-6-10(20-9)8-17(19)11(16)18/h5-6,19H,1-4,7-8H2,(H2,16,18).
What are the key properties of 1-hydroxy-1-[[5-(6,6,6-trifluorohexyl)thiophen-2-yl]methyl]urea?
1-hydroxy-1-[[5-(6,6,6-trifluorohexyl)thiophen-2-yl]methyl]urea has a molecular weight of 310.34 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[[5-(6,6,6-trifluorohexyl)thiophen-2-yl]methyl]urea is sourced from PubChem (CID 54212794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).