1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea

C10H19F3N2OS — CID 113245448

IUPAC1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(CC)(CNC(=O)NCC(F)(F)F)SC
InChIInChI=1S/C10H19F3N2OS/c1-4-9(5-2,17-3)6-14-8(16)15-7-10(11,12)13/h4-7H2,1-3H3,(H2,14,15,16)
InChIKeyIWUJVUJDUBVTHI-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.77
Rot. Bonds6

About 1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea

1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 113245448) has the molecular formula C10H19F3N2OS and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID113245448
Molecular FormulaC10H19F3N2OS
Molecular Weight272.34 g/mol
Exact Mass272.12
IUPAC Name1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(CC)(CNC(=O)NCC(F)(F)F)SC
InChIInChI=1S/C10H19F3N2OS/c1-4-9(5-2,17-3)6-14-8(16)15-7-10(11,12)13/h4-7H2,1-3H3,(H2,14,15,16)
InChIKeyIWUJVUJDUBVTHI-UHFFFAOYSA-N
XLogP2.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-3-(2-ethyl-2-methylsulfanylbutyl)urea
CID 103708307
1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 111430125
ethyl 2-(2,2,2-trifluoroethylcarbamoylamino)acetate
CID 43384954
2-(ethylamino)-N-(2-ethyl-2-methylsulfanylbutyl)acetamide
CID 103812546
1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115899262
4-amino-N-(2-ethyl-2-methylsulfanylbutyl)-4-methylpentanamide
CID 103812548
2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)propanamide
CID 103881656
1-(2,2,2-trifluoroethyl)-3-(3,3,3-trifluoropropyl)urea
CID 115662977
1-amino-N-(2-ethyl-2-methylsulfanylbutyl)cyclopropane-1-carboxamide;hydrochloride
CID 119809809
2-amino-N-(2-ethyl-2-methylsulfanylbutyl)-3-methylbutanamide
CID 103797840
cis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320429
N-(2,2,2-trifluoroethyl)acetamide
CID 23168969

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea (CID 113245448) is 1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea is CCC(CC)(CNC(=O)NCC(F)(F)F)SC.
What is the InChIKey of 1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is IWUJVUJDUBVTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2OS/c1-4-9(5-2,17-3)6-14-8(16)15-7-10(11,12)13/h4-7H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea?
1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 272.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 113245448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).