1-cyclobutyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3,3,3-trifluoropropyl)urea

C13H18F3N3OS — CID 71922880

IUPAC1-cyclobutyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3,3,3-trifluoropropyl)urea
SMILESCc1ncc(CNC(=O)N(CCC(F)(F)F)C2CCC2)s1
InChIInChI=1S/C13H18F3N3OS/c1-9-17-7-11(21-9)8-18-12(20)19(10-3-2-4-10)6-5-13(14,15)16/h7,10H,2-6,8H2,1H3,(H,18,20)
InChIKeySCLCZUJZHASKSJ-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.47
Rot. Bonds5

About 1-cyclobutyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3,3,3-trifluoropropyl)urea

1-cyclobutyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3,3,3-trifluoropropyl)urea (PubChem CID 71922880) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-cyclobutyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3,3,3-trifluoropropyl)urea
PubChem CID71922880
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC Name1-cyclobutyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3,3,3-trifluoropropyl)urea
SMILESCc1ncc(CNC(=O)N(CCC(F)(F)F)C2CCC2)s1
InChIInChI=1S/C13H18F3N3OS/c1-9-17-7-11(21-9)8-18-12(20)19(10-3-2-4-10)6-5-13(14,15)16/h7,10H,2-6,8H2,1H3,(H,18,20)
InChIKeySCLCZUJZHASKSJ-UHFFFAOYSA-N
XLogP3.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-cyclobutyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3,3,3-trifluoropropyl)urea (CID 71922880) is 1-cyclobutyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-cyclobutyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-cyclobutyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3,3,3-trifluoropropyl)urea is Cc1ncc(CNC(=O)N(CCC(F)(F)F)C2CCC2)s1.
What is the InChIKey of 1-cyclobutyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is SCLCZUJZHASKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3OS/c1-9-17-7-11(21-9)8-18-12(20)19(10-3-2-4-10)6-5-13(14,15)16/h7,10H,2-6,8H2,1H3,(H,18,20).
What are the key properties of 1-cyclobutyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3,3,3-trifluoropropyl)urea?
1-cyclobutyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 321.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 71922880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).