3-(tert-butyl-fluoro-oxo-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea

C11H23FN2O2S — CID 169174386

IUPAC3-(tert-butyl-fluoro-oxo-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)N=[S@](=O)(F)C(C)(C)C)C(C)C
InChIInChI=1S/C11H23FN2O2S/c1-8(2)14(9(3)4)10(15)13-17(12,16)11(5,6)7/h8-9H,1-7H3/t17-/m1/s1
InChIKeyZDAOBEFNHRJWST-QGZVFWFLSA-N
MW266.38 g/mol
LogP3.38
Rot. Bonds2

About 3-(tert-butyl-fluoro-oxo-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea

3-(tert-butyl-fluoro-oxo-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea (PubChem CID 169174386) has the molecular formula C11H23FN2O2S and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-(tert-butyl-fluoro-oxo-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-(tert-butyl-fluoro-oxo-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea
PubChem CID169174386
Molecular FormulaC11H23FN2O2S
Molecular Weight266.38 g/mol
Exact Mass266.15
IUPAC Name3-(tert-butyl-fluoro-oxo-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)N=[S@](=O)(F)C(C)(C)C)C(C)C
InChIInChI=1S/C11H23FN2O2S/c1-8(2)14(9(3)4)10(15)13-17(12,16)11(5,6)7/h8-9H,1-7H3/t17-/m1/s1
InChIKeyZDAOBEFNHRJWST-QGZVFWFLSA-N
XLogP3.38
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butyl-fluoro-oxo-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-(tert-butyl-fluoro-oxo-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea (CID 169174386) is 3-(tert-butyl-fluoro-oxo-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-(tert-butyl-fluoro-oxo-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-(tert-butyl-fluoro-oxo-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea is CC(C)N(C(=O)N=[S@](=O)(F)C(C)(C)C)C(C)C.
What is the InChIKey of 3-(tert-butyl-fluoro-oxo-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea?
The InChIKey is ZDAOBEFNHRJWST-QGZVFWFLSA-N. The full InChI is InChI=1S/C11H23FN2O2S/c1-8(2)14(9(3)4)10(15)13-17(12,16)11(5,6)7/h8-9H,1-7H3/t17-/m1/s1.
What are the key properties of 3-(tert-butyl-fluoro-oxo-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea?
3-(tert-butyl-fluoro-oxo-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea has a molecular weight of 266.38 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butyl-fluoro-oxo-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 169174386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).