1-tert-butylsulfonyl-3-methylurea

C6H14N2O3S — CID 130011129

IUPAC1-tert-butylsulfonyl-3-methylurea
SMILESCNC(=O)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C6H14N2O3S/c1-6(2,3)12(10,11)8-5(9)7-4/h1-4H3,(H2,7,8,9)
InChIKeyRKCHRXOGFBEMQK-UHFFFAOYSA-N
MW194.26 g/mol
LogP0.04
Rot. Bonds1

About 1-tert-butylsulfonyl-3-methylurea

1-tert-butylsulfonyl-3-methylurea (PubChem CID 130011129) has the molecular formula C6H14N2O3S and a molecular weight of 194.26 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-3-methylurea.

Molecular Properties

Compound Name1-tert-butylsulfonyl-3-methylurea
PubChem CID130011129
Molecular FormulaC6H14N2O3S
Molecular Weight194.26 g/mol
Exact Mass194.07
IUPAC Name1-tert-butylsulfonyl-3-methylurea
SMILESCNC(=O)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C6H14N2O3S/c1-6(2,3)12(10,11)8-5(9)7-4/h1-4H3,(H2,7,8,9)
InChIKeyRKCHRXOGFBEMQK-UHFFFAOYSA-N
XLogP0.04
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-3-methylurea?
The IUPAC name of 1-tert-butylsulfonyl-3-methylurea (CID 130011129) is 1-tert-butylsulfonyl-3-methylurea.
What is the SMILES notation for 1-tert-butylsulfonyl-3-methylurea?
The canonical SMILES for 1-tert-butylsulfonyl-3-methylurea is CNC(=O)NS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butylsulfonyl-3-methylurea?
The InChIKey is RKCHRXOGFBEMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O3S/c1-6(2,3)12(10,11)8-5(9)7-4/h1-4H3,(H2,7,8,9).
What are the key properties of 1-tert-butylsulfonyl-3-methylurea?
1-tert-butylsulfonyl-3-methylurea has a molecular weight of 194.26 g/mol, XLogP of 0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-3-methylurea is sourced from PubChem (CID 130011129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).