1-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]urea

C12H8ClF3N2OS — CID 2808196

IUPAC1-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1sccc1Cl
InChIInChI=1S/C12H8ClF3N2OS/c13-9-5-6-20-10(9)18-11(19)17-8-3-1-7(2-4-8)12(14,15)16/h1-6H,(H2,17,18,19)
InChIKeyXGSDZCDKWNZMCW-UHFFFAOYSA-N
MW320.72 g/mol
LogP5.06
Rot. Bonds2

About 1-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]urea

1-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 2808196) has the molecular formula C12H8ClF3N2OS and a molecular weight of 320.72 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID2808196
Molecular FormulaC12H8ClF3N2OS
Molecular Weight320.72 g/mol
Exact Mass320.00
IUPAC Name1-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1sccc1Cl
InChIInChI=1S/C12H8ClF3N2OS/c13-9-5-6-20-10(9)18-11(19)17-8-3-1-7(2-4-8)12(14,15)16/h1-6H,(H2,17,18,19)
InChIKeyXGSDZCDKWNZMCW-UHFFFAOYSA-N
XLogP5.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.72
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Cyto5G7
CID 2820107
N-(2-methylphenyl)-N'-thien-2-ylurea
CID 3237082
N-(2,4-difluorophenyl)-N'-thien-2-ylurea
CID 4101595
1-(2-Chloro-4-methylphenyl)-3-thiophen-2-ylurea
CID 9550582
1-(4-Chlorophenyl)-3-(5-phenylthiophen-2-yl)urea
CID 123128346
1-(4-Chlorophenyl)-3-[5-(3-fluorophenyl)thiophen-2-yl]urea
CID 155436492
1-(4-Chlorophenyl)-3-[5-(2-chlorophenyl)thiophen-2-yl]urea
CID 155436589
1-(4-Chlorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]urea
CID 155436644
1-(4-Chlorophenyl)-3-(4-phenylthiophen-2-yl)urea
CID 155436645
1-(4-Chlorophenyl)-3-[5-(4-chlorophenyl)thiophen-2-yl]urea
CID 155436703
1-(4-Chlorophenyl)-3-[5-(3-chlorophenyl)thiophen-2-yl]urea
CID 155436706
1-(4-Chlorophenyl)-3-[5-(2,4-difluorophenyl)thiophen-2-yl]urea
CID 155436714

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 2808196) is 1-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is XGSDZCDKWNZMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2OS/c13-9-5-6-20-10(9)18-11(19)17-8-3-1-7(2-4-8)12(14,15)16/h1-6H,(H2,17,18,19).
What are the key properties of 1-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 320.72 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2808196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).