1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C10H15N3O4S — CID 94020812

IUPAC1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)no1
InChIInChI=1S/C10H15N3O4S/c1-7-4-9(13-17-7)12-10(14)11-5-8-2-3-18(15,16)6-8/h4,8H,2-3,5-6H2,1H3,(H2,11,12,13,14)/t8-/m0/s1
InChIKeyULVOYNBLYRRUOE-QMMMGPOBSA-N
MW273.31 g/mol
LogP0.54
Rot. Bonds3

About 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 94020812) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID94020812
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)no1
InChIInChI=1S/C10H15N3O4S/c1-7-4-9(13-17-7)12-10(14)11-5-8-2-3-18(15,16)6-8/h4,8H,2-3,5-6H2,1H3,(H2,11,12,13,14)/t8-/m0/s1
InChIKeyULVOYNBLYRRUOE-QMMMGPOBSA-N
XLogP0.54
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 94199776
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031989
1-(2-cyclohexylethyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 6460835
1-N-(1,1-dioxothiolan-3-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)cyclohexane-1,4-dicarboxamide
CID 109149254
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 109026846
1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 94031344
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110610688
1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 43827844
1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031961
1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62131297

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 94020812) is 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is Cc1cc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)no1.
What is the InChIKey of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is ULVOYNBLYRRUOE-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-7-4-9(13-17-7)12-10(14)11-5-8-2-3-18(15,16)6-8/h4,8H,2-3,5-6H2,1H3,(H2,11,12,13,14)/t8-/m0/s1.
What are the key properties of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 273.31 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 94020812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).