1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea

C8H15F3N2OS — CID 115899262

IUPAC1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(CSC)NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-3-6(4-15-2)13-7(14)12-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyLWADQEPQIFGCCO-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.99
Rot. Bonds5

About 1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea

1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115899262) has the molecular formula C8H15F3N2OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115899262
Molecular FormulaC8H15F3N2OS
Molecular Weight244.28 g/mol
Exact Mass244.09
IUPAC Name1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(CSC)NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-3-6(4-15-2)13-7(14)12-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyLWADQEPQIFGCCO-UHFFFAOYSA-N
XLogP1.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea
CID 115899161
1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea
CID 113245448
3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide
CID 104581253
1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea
CID 111120801
1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea
CID 124615314
1-(1-ethoxypropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115592823
(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 79010445
(2R)-4-hydroxy-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)butanoic acid
CID 107829130
2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid
CID 114899029
1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid
CID 130236304
(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid
CID 113495071
[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride
CID 90216700

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea (CID 115899262) is 1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea is CCC(CSC)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is LWADQEPQIFGCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2OS/c1-3-6(4-15-2)13-7(14)12-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 244.28 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115899262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).