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

C16H19N3O4S — CID 166434881

IUPAC1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea
SMILESCN(C(=O)NCc1cc(-c2ccccc2)no1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O4S/c1-19(13-7-8-24(21,22)11-13)16(20)17-10-14-9-15(18-23-14)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3,(H,17,20)
InChIKeySYBFTGFBANYNCI-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.67
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea (PubChem CID 166434881) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea
PubChem CID166434881
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea
SMILESCN(C(=O)NCc1cc(-c2ccccc2)no1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O4S/c1-19(13-7-8-24(21,22)11-13)16(20)17-10-14-9-15(18-23-14)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3,(H,17,20)
InChIKeySYBFTGFBANYNCI-UHFFFAOYSA-N
XLogP1.67
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea with MolForge

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Related Compounds

3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 95277850
1-cyclopropyl-1-[[(3R)-oxolan-3-yl]methyl]-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea
CID 95284187
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea
CID 42885771
2-[(3-phenyl-1,2-oxazol-5-yl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977205
2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide
CID 109255397
1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 95152415
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 24679427
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea
CID 43063565
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea
CID 94173433
1-[(2R)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea
CID 95133717
(3S)-N-ethyl-1,1-dioxo-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]thiolan-3-amine
CID 124752821

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea (CID 166434881) is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea is CN(C(=O)NCc1cc(-c2ccccc2)no1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea?
The InChIKey is SYBFTGFBANYNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-19(13-7-8-24(21,22)11-13)16(20)17-10-14-9-15(18-23-14)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3,(H,17,20).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea?
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea has a molecular weight of 349.41 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea is sourced from PubChem (CID 166434881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).