1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea

C14H23F3N2OS — CID 97020466

IUPAC1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
SMILESCS[C@@H]1CC[C@H](NC(=O)N(CCC(F)(F)F)C2CCC2)C1
InChIInChI=1S/C14H23F3N2OS/c1-21-12-6-5-10(9-12)18-13(20)19(11-3-2-4-11)8-7-14(15,16)17/h10-12H,2-9H2,1H3,(H,18,20)/t10-,12+/m0/s1
InChIKeyQPXFLNSKLZAGTR-CMPLNLGQSA-N
MW324.41 g/mol
LogP3.79
Rot. Bonds5

About 1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea

1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea (PubChem CID 97020466) has the molecular formula C14H23F3N2OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
PubChem CID97020466
Molecular FormulaC14H23F3N2OS
Molecular Weight324.41 g/mol
Exact Mass324.15
IUPAC Name1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
SMILESCS[C@@H]1CC[C@H](NC(=O)N(CCC(F)(F)F)C2CCC2)C1
InChIInChI=1S/C14H23F3N2OS/c1-21-12-6-5-10(9-12)18-13(20)19(11-3-2-4-11)8-7-14(15,16)17/h10-12H,2-9H2,1H3,(H,18,20)/t10-,12+/m0/s1
InChIKeyQPXFLNSKLZAGTR-CMPLNLGQSA-N
XLogP3.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea (CID 97020466) is 1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea is CS[C@@H]1CC[C@H](NC(=O)N(CCC(F)(F)F)C2CCC2)C1.
What is the InChIKey of 1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is QPXFLNSKLZAGTR-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H23F3N2OS/c1-21-12-6-5-10(9-12)18-13(20)19(11-3-2-4-11)8-7-14(15,16)17/h10-12H,2-9H2,1H3,(H,18,20)/t10-,12+/m0/s1.
What are the key properties of 1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea?
1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 324.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 97020466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).