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

C7H13F3N2OS — CID 115640201

IUPAC1-(1-methylsulfanylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCSCC(C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2OS/c1-5(3-14-2)12-6(13)11-4-7(8,9)10/h5H,3-4H2,1-2H3,(H2,11,12,13)
InChIKeyHXCUEYULSPFYEC-UHFFFAOYSA-N
MW230.25 g/mol
LogP1.60
Rot. Bonds4

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

1-(1-methylsulfanylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115640201) has the molecular formula C7H13F3N2OS and a molecular weight of 230.25 g/mol. Its IUPAC name is 1-(1-methylsulfanylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1-methylsulfanylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115640201
Molecular FormulaC7H13F3N2OS
Molecular Weight230.25 g/mol
Exact Mass230.07
IUPAC Name1-(1-methylsulfanylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCSCC(C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2OS/c1-5(3-14-2)12-6(13)11-4-7(8,9)10/h5H,3-4H2,1-2H3,(H2,11,12,13)
InChIKeyHXCUEYULSPFYEC-UHFFFAOYSA-N
XLogP1.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfanylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1-methylsulfanylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea (CID 115640201) is 1-(1-methylsulfanylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1-methylsulfanylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1-methylsulfanylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea is CSCC(C)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(1-methylsulfanylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is HXCUEYULSPFYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2OS/c1-5(3-14-2)12-6(13)11-4-7(8,9)10/h5H,3-4H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-(1-methylsulfanylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1-methylsulfanylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 230.25 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfanylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115640201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).