1-(3-methylsulfinylbutyl)-3-(2,2,2-trifluoroethyl)urea

C8H15F3N2O2S — CID 115716319

IUPAC1-(3-methylsulfinylbutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(CCNC(=O)NCC(F)(F)F)S(C)=O
InChIInChI=1S/C8H15F3N2O2S/c1-6(16(2)15)3-4-12-7(14)13-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyBIPBXTRSCSCTGD-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.00
Rot. Bonds5

About 1-(3-methylsulfinylbutyl)-3-(2,2,2-trifluoroethyl)urea

1-(3-methylsulfinylbutyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115716319) has the molecular formula C8H15F3N2O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 1-(3-methylsulfinylbutyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-methylsulfinylbutyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115716319
Molecular FormulaC8H15F3N2O2S
Molecular Weight260.28 g/mol
Exact Mass260.08
IUPAC Name1-(3-methylsulfinylbutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(CCNC(=O)NCC(F)(F)F)S(C)=O
InChIInChI=1S/C8H15F3N2O2S/c1-6(16(2)15)3-4-12-7(14)13-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyBIPBXTRSCSCTGD-UHFFFAOYSA-N
XLogP1.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfinylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-methylsulfinylbutyl)-3-(2,2,2-trifluoroethyl)urea (CID 115716319) is 1-(3-methylsulfinylbutyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-methylsulfinylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-methylsulfinylbutyl)-3-(2,2,2-trifluoroethyl)urea is CC(CCNC(=O)NCC(F)(F)F)S(C)=O.
What is the InChIKey of 1-(3-methylsulfinylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is BIPBXTRSCSCTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2S/c1-6(16(2)15)3-4-12-7(14)13-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-(3-methylsulfinylbutyl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-methylsulfinylbutyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 260.28 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfinylbutyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115716319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).