1-cyclobutyl-3-(3-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea

C14H23F3N2OS — CID 71922874

IUPAC1-cyclobutyl-3-(3-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea
SMILESCSC1CCC(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)
InChIKeyQPXFLNSKLZAGTR-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.79
Rot. Bonds5

About 1-cyclobutyl-3-(3-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea

1-cyclobutyl-3-(3-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 71922874) has the molecular formula C14H23F3N2OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-cyclobutyl-3-(3-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-cyclobutyl-3-(3-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea
PubChem CID71922874
Molecular FormulaC14H23F3N2OS
Molecular Weight324.41 g/mol
Exact Mass324.15
IUPAC Name1-cyclobutyl-3-(3-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea
SMILESCSC1CCC(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)
InChIKeyQPXFLNSKLZAGTR-UHFFFAOYSA-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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Related Compounds

1-Cyclobutyl-3-(2-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea
CID 71922875
N-(3-methylsulfanylcyclopentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71924350
4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide
CID 75437691
1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
CID 97020466
1-cyclobutyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
CID 97020467
1-cyclobutyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
CID 97020468
1-cyclobutyl-3-[(1R,3S)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
CID 97020469
1-cyclobutyl-3-[(1S,2R)-2-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
CID 97064771
1-cyclobutyl-3-[(1S,2S)-2-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
CID 97064772
1-cyclobutyl-3-[(1R,2R)-2-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
CID 97064773
1-cyclobutyl-3-[(1R,2S)-2-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
CID 97064774
4-(2,2-difluoroethyl)-N-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1,4-diazepane-1-carboxamide
CID 97331097

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-(3-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-cyclobutyl-3-(3-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea (CID 71922874) is 1-cyclobutyl-3-(3-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-cyclobutyl-3-(3-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-cyclobutyl-3-(3-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea is CSC1CCC(NC(=O)N(CCC(F)(F)F)C2CCC2)C1.
What is the InChIKey of 1-cyclobutyl-3-(3-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is QPXFLNSKLZAGTR-UHFFFAOYSA-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).
What are the key properties of 1-cyclobutyl-3-(3-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea?
1-cyclobutyl-3-(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-(3-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 71922874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).