1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]urea

C17H12ClFN2OS — CID 155436644

IUPAC1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H12ClFN2OS/c18-12-3-7-14(8-4-12)20-17(22)21-16-10-9-15(23-16)11-1-5-13(19)6-2-11/h1-10H,(H2,20,21,22)
InChIKeyXVBHHFXDEUBMSN-UHFFFAOYSA-N
MW346.81 g/mol
LogP5.85
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]urea

1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]urea (PubChem CID 155436644) has the molecular formula C17H12ClFN2OS and a molecular weight of 346.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]urea
PubChem CID155436644
Molecular FormulaC17H12ClFN2OS
Molecular Weight346.81 g/mol
Exact Mass346.03
IUPAC Name1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H12ClFN2OS/c18-12-3-7-14(8-4-12)20-17(22)21-16-10-9-15(23-16)11-1-5-13(19)6-2-11/h1-10H,(H2,20,21,22)
InChIKeyXVBHHFXDEUBMSN-UHFFFAOYSA-N
XLogP5.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.81
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]urea (CID 155436644) is 1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]urea?
The InChIKey is XVBHHFXDEUBMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2OS/c18-12-3-7-14(8-4-12)20-17(22)21-16-10-9-15(23-16)11-1-5-13(19)6-2-11/h1-10H,(H2,20,21,22).
What are the key properties of 1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]urea?
1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]urea has a molecular weight of 346.81 g/mol, XLogP of 5.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]urea is sourced from PubChem (CID 155436644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).