1-[4,4-difluoro-1-(trifluoromethyl)cyclohexyl]-3-(1,3-thiazol-2-yl)urea

C11H12F5N3OS — CID 166292389

IUPAC1-[4,4-difluoro-1-(trifluoromethyl)cyclohexyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C(Nc1nccs1)NC1(C(F)(F)F)CCC(F)(F)CC1
InChIInChI=1S/C11H12F5N3OS/c12-10(13)3-1-9(2-4-10,11(14,15)16)19-7(20)18-8-17-5-6-21-8/h5-6H,1-4H2,(H2,17,18,19,20)
InChIKeyNMAIXLDXPMGJMD-UHFFFAOYSA-N
MW329.29 g/mol
LogP3.78
Rot. Bonds2

About 1-[4,4-difluoro-1-(trifluoromethyl)cyclohexyl]-3-(1,3-thiazol-2-yl)urea

1-[4,4-difluoro-1-(trifluoromethyl)cyclohexyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 166292389) has the molecular formula C11H12F5N3OS and a molecular weight of 329.29 g/mol. Its IUPAC name is 1-[4,4-difluoro-1-(trifluoromethyl)cyclohexyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4,4-difluoro-1-(trifluoromethyl)cyclohexyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID166292389
Molecular FormulaC11H12F5N3OS
Molecular Weight329.29 g/mol
Exact Mass329.06
IUPAC Name1-[4,4-difluoro-1-(trifluoromethyl)cyclohexyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C(Nc1nccs1)NC1(C(F)(F)F)CCC(F)(F)CC1
InChIInChI=1S/C11H12F5N3OS/c12-10(13)3-1-9(2-4-10,11(14,15)16)19-7(20)18-8-17-5-6-21-8/h5-6H,1-4H2,(H2,17,18,19,20)
InChIKeyNMAIXLDXPMGJMD-UHFFFAOYSA-N
XLogP3.78
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-difluoro-1-(trifluoromethyl)cyclohexyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[4,4-difluoro-1-(trifluoromethyl)cyclohexyl]-3-(1,3-thiazol-2-yl)urea (CID 166292389) is 1-[4,4-difluoro-1-(trifluoromethyl)cyclohexyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[4,4-difluoro-1-(trifluoromethyl)cyclohexyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[4,4-difluoro-1-(trifluoromethyl)cyclohexyl]-3-(1,3-thiazol-2-yl)urea is O=C(Nc1nccs1)NC1(C(F)(F)F)CCC(F)(F)CC1.
What is the InChIKey of 1-[4,4-difluoro-1-(trifluoromethyl)cyclohexyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is NMAIXLDXPMGJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5N3OS/c12-10(13)3-1-9(2-4-10,11(14,15)16)19-7(20)18-8-17-5-6-21-8/h5-6H,1-4H2,(H2,17,18,19,20).
What are the key properties of 1-[4,4-difluoro-1-(trifluoromethyl)cyclohexyl]-3-(1,3-thiazol-2-yl)urea?
1-[4,4-difluoro-1-(trifluoromethyl)cyclohexyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 329.29 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-difluoro-1-(trifluoromethyl)cyclohexyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 166292389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).