tert-butylsulfonylurea

C5H12N2O3S — CID 90008511

IUPACtert-butylsulfonylurea
SMILESCC(C)(C)S(=O)(=O)NC(N)=O
InChIInChI=1S/C5H12N2O3S/c1-5(2,3)11(9,10)7-4(6)8/h1-3H3,(H3,6,7,8)
InChIKeyJSQVDPNBHWFVHP-UHFFFAOYSA-N
MW180.23 g/mol
LogP-0.22
Rot. Bonds1

About tert-butylsulfonylurea

tert-butylsulfonylurea (PubChem CID 90008511) has the molecular formula C5H12N2O3S and a molecular weight of 180.23 g/mol. Its IUPAC name is tert-butylsulfonylurea.

Molecular Properties

Compound Nametert-butylsulfonylurea
PubChem CID90008511
Molecular FormulaC5H12N2O3S
Molecular Weight180.23 g/mol
Exact Mass180.06
IUPAC Nametert-butylsulfonylurea
SMILESCC(C)(C)S(=O)(=O)NC(N)=O
InChIInChI=1S/C5H12N2O3S/c1-5(2,3)11(9,10)7-4(6)8/h1-3H3,(H3,6,7,8)
InChIKeyJSQVDPNBHWFVHP-UHFFFAOYSA-N
XLogP-0.22
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butylsulfonylurea?
The IUPAC name of tert-butylsulfonylurea (CID 90008511) is tert-butylsulfonylurea.
What is the SMILES notation for tert-butylsulfonylurea?
The canonical SMILES for tert-butylsulfonylurea is CC(C)(C)S(=O)(=O)NC(N)=O.
What is the InChIKey of tert-butylsulfonylurea?
The InChIKey is JSQVDPNBHWFVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O3S/c1-5(2,3)11(9,10)7-4(6)8/h1-3H3,(H3,6,7,8).
What are the key properties of tert-butylsulfonylurea?
tert-butylsulfonylurea has a molecular weight of 180.23 g/mol, XLogP of -0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfonylurea is sourced from PubChem (CID 90008511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).