1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea

C6H9F6N3O3S — CID 11500665

IUPAC1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea
SMILESCC(NC(=O)NNS(C)(=O)=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H9F6N3O3S/c1-4(5(7,8)9,6(10,11)12)13-3(16)14-15-19(2,17)18/h15H,1-2H3,(H2,13,14,16)
InChIKeyHBNOTDLETYYOBF-UHFFFAOYSA-N
MW317.21 g/mol
LogP0.63
Rot. Bonds3

About 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea

1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea (PubChem CID 11500665) has the molecular formula C6H9F6N3O3S and a molecular weight of 317.21 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea
PubChem CID11500665
Molecular FormulaC6H9F6N3O3S
Molecular Weight317.21 g/mol
Exact Mass317.03
IUPAC Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea
SMILESCC(NC(=O)NNS(C)(=O)=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H9F6N3O3S/c1-4(5(7,8)9,6(10,11)12)13-3(16)14-15-19(2,17)18/h15H,1-2H3,(H2,13,14,16)
InChIKeyHBNOTDLETYYOBF-UHFFFAOYSA-N
XLogP0.63
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2,6-difluorophenyl)sulfonylamino]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
CID 11718604
1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
CID 71672236
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[(3-methylphenyl)sulfonylamino]urea
CID 11646849
1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
CID 3851301
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea
CID 658898
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[methyl-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]urea
CID 123484035
2,3-dihydroxy-1-N',4-N'-bis(methylsulfonyl)butanedihydrazide
CID 3618199
N'-methylsulfonylpyridin-1-ium-1-carbohydrazide bromide
CID 157223354
methyl 3-(methanesulfonamidocarbamoylamino)-2-methylpropanoate
CID 88791757
trifluoro(methylsulfonyl)methane
CID 11215049
N'-methylsulfonylcyclopropanecarbohydrazide;hydrochloride
CID 174828872
(ethylideneamino) N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
CID 78146191

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea (CID 11500665) is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea is CC(NC(=O)NNS(C)(=O)=O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea?
The InChIKey is HBNOTDLETYYOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F6N3O3S/c1-4(5(7,8)9,6(10,11)12)13-3(16)14-15-19(2,17)18/h15H,1-2H3,(H2,13,14,16).
What are the key properties of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea?
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea has a molecular weight of 317.21 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(methanesulfonamido)urea is sourced from PubChem (CID 11500665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).