1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea

C12H12F2N2O5S — CID 95145687

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H12F2N2O5S/c13-12(14)20-9-2-1-7(5-10(9)21-12)15-11(17)16-8-3-4-22(18,19)6-8/h1-2,5,8H,3-4,6H2,(H2,15,16,17)/t8-/m1/s1
InChIKeyNZHUQNMVWGJLNT-MRVPVSSYSA-N
MW334.30 g/mol
LogP1.32
Rot. Bonds2

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea (PubChem CID 95145687) has the molecular formula C12H12F2N2O5S and a molecular weight of 334.30 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
PubChem CID95145687
Molecular FormulaC12H12F2N2O5S
Molecular Weight334.30 g/mol
Exact Mass334.04
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H12F2N2O5S/c13-12(14)20-9-2-1-7(5-10(9)21-12)15-11(17)16-8-3-4-22(18,19)6-8/h1-2,5,8H,3-4,6H2,(H2,15,16,17)/t8-/m1/s1
InChIKeyNZHUQNMVWGJLNT-MRVPVSSYSA-N
XLogP1.32
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 8894928
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 8894925
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39347045
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108985698
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide
CID 102566557
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 39336830
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]urea
CID 125170217
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 129370179

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea (CID 95145687) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea is O=C(Nc1ccc2c(c1)OC(F)(F)O2)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The InChIKey is NZHUQNMVWGJLNT-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H12F2N2O5S/c13-12(14)20-9-2-1-7(5-10(9)21-12)15-11(17)16-8-3-4-22(18,19)6-8/h1-2,5,8H,3-4,6H2,(H2,15,16,17)/t8-/m1/s1.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea has a molecular weight of 334.30 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 95145687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).