1-[(1-methylsulfanylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea

C9H15F3N2OS — CID 107268520

IUPAC1-[(1-methylsulfanylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCSC1(CNC(=O)NCC(F)(F)F)CCC1
InChIInChI=1S/C9H15F3N2OS/c1-16-8(3-2-4-8)5-13-7(15)14-6-9(10,11)12/h2-6H2,1H3,(H2,13,14,15)
InChIKeyPGRFPKWJRXKYDC-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.13
Rot. Bonds4

About 1-[(1-methylsulfanylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea

1-[(1-methylsulfanylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 107268520) has the molecular formula C9H15F3N2OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 1-[(1-methylsulfanylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(1-methylsulfanylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID107268520
Molecular FormulaC9H15F3N2OS
Molecular Weight256.29 g/mol
Exact Mass256.09
IUPAC Name1-[(1-methylsulfanylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCSC1(CNC(=O)NCC(F)(F)F)CCC1
InChIInChI=1S/C9H15F3N2OS/c1-16-8(3-2-4-8)5-13-7(15)14-6-9(10,11)12/h2-6H2,1H3,(H2,13,14,15)
InChIKeyPGRFPKWJRXKYDC-UHFFFAOYSA-N
XLogP2.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(1-methylsulfanylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

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Related Compounds

1-(6-Methylsulfanylhexyl)-3-(2,2,2-trifluoroethyl)urea
CID 104438796
1-(5-Methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea
CID 104919895
1-[(1-Methylsulfanylcyclopropyl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 107268531
1-(2-Ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea
CID 113245448
1-[(1-Methylsulfanylcyclopentyl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 114115875
1-(2-Methyl-2-methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 115662996
1-[(2-Methylthiolan-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 115694049
1-[(1-Methylsulfanylcyclobutyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 121524683
N-[(1-methylsulfanylcyclobutyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 121535095
1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 129403425
1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 129403426
(1-Methylsulfanylcyclobutyl)methylurea
CID 107265857

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfanylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(1-methylsulfanylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 107268520) is 1-[(1-methylsulfanylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(1-methylsulfanylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(1-methylsulfanylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea is CSC1(CNC(=O)NCC(F)(F)F)CCC1.
What is the InChIKey of 1-[(1-methylsulfanylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is PGRFPKWJRXKYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2OS/c1-16-8(3-2-4-8)5-13-7(15)14-6-9(10,11)12/h2-6H2,1H3,(H2,13,14,15).
What are the key properties of 1-[(1-methylsulfanylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(1-methylsulfanylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 256.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfanylcyclobutyl)methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 107268520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).