1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)urea

C6H9F3N2O3S — CID 108865977

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)urea
SMILESO=C(NC1CCS(=O)(=O)C1)NC(F)(F)F
InChIInChI=1S/C6H9F3N2O3S/c7-6(8,9)11-5(12)10-4-1-2-15(13,14)3-4/h4H,1-3H2,(H2,10,11,12)
InChIKeyPNBLPKUHWNISHG-UHFFFAOYSA-N
MW246.21 g/mol
LogP-0.01
Rot. Bonds1

About 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)urea

1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)urea (PubChem CID 108865977) has the molecular formula C6H9F3N2O3S and a molecular weight of 246.21 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)urea
PubChem CID108865977
Molecular FormulaC6H9F3N2O3S
Molecular Weight246.21 g/mol
Exact Mass246.03
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)urea
SMILESO=C(NC1CCS(=O)(=O)C1)NC(F)(F)F
InChIInChI=1S/C6H9F3N2O3S/c7-6(8,9)11-5(12)10-4-1-2-15(13,14)3-4/h4H,1-3H2,(H2,10,11,12)
InChIKeyPNBLPKUHWNISHG-UHFFFAOYSA-N
XLogP-0.01
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-methylurea
CID 274896
(1,1-Dioxo-1lambda6-thiolan-3-yl)urea
CID 3091620
N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea
CID 93913810
3-(1,1-Dioxidotetrahydrothiophen-3-yl)-1,1-dimethylurea
CID 3113016
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-isopropyl-1-methylurea
CID 47236061
1-[4,4-Bis(trifluoromethylsulfonyl)butan-2-yl]-3-ethylurea
CID 58195669
1-Butyl-3-(1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 3091621
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-propan-2-ylurea
CID 93913811
1-(1,1-Dioxidotetrahydro-2h-thiopyran-4-yl)-3-(2-fluoroethyl)urea
CID 267412
1-(1,1-Dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 47134211
1-[(1,1-Dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47165394
4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 48916272

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)urea (CID 108865977) is 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)urea is O=C(NC1CCS(=O)(=O)C1)NC(F)(F)F.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)urea?
The InChIKey is PNBLPKUHWNISHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O3S/c7-6(8,9)11-5(12)10-4-1-2-15(13,14)3-4/h4H,1-3H2,(H2,10,11,12).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)urea?
1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)urea has a molecular weight of 246.21 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)urea is sourced from PubChem (CID 108865977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).