3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea

C13H22N4O4S — CID 131951096

IUPAC3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea
SMILESCC(C)Cc1nc(CN(C)C(=O)NC2CCS(=O)(=O)C2)no1
InChIInChI=1S/C13H22N4O4S/c1-9(2)6-12-15-11(16-21-12)7-17(3)13(18)14-10-4-5-22(19,20)8-10/h9-10H,4-8H2,1-3H3,(H,14,18)
InChIKeyFDBUPEZSUYIRCY-UHFFFAOYSA-N
MW330.41 g/mol
LogP0.60
Rot. Bonds5

About 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea

3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea (PubChem CID 131951096) has the molecular formula C13H22N4O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea
PubChem CID131951096
Molecular FormulaC13H22N4O4S
Molecular Weight330.41 g/mol
Exact Mass330.14
IUPAC Name3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea
SMILESCC(C)Cc1nc(CN(C)C(=O)NC2CCS(=O)(=O)C2)no1
InChIInChI=1S/C13H22N4O4S/c1-9(2)6-12-15-11(16-21-12)7-17(3)13(18)14-10-4-5-22(19,20)8-10/h9-10H,4-8H2,1-3H3,(H,14,18)
InChIKeyFDBUPEZSUYIRCY-UHFFFAOYSA-N
XLogP0.60
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 47237198
3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea
CID 95328081
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 38017187
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
(2S)-N-cyclopentyl-2-[methyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanamide
CID 95147928
N-methyl-3-[[methyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 91833131
N-(1,1-dioxothiolan-3-yl)-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 171691984
3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid
CID 55122801
3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea
CID 97020320
2-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-2-methylpropanoic acid
CID 62820805
1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[(5-phenyl-1H-pyrazol-4-yl)methyl]urea
CID 119062779
1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115077377

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea (CID 131951096) is 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea is CC(C)Cc1nc(CN(C)C(=O)NC2CCS(=O)(=O)C2)no1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea?
The InChIKey is FDBUPEZSUYIRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4S/c1-9(2)6-12-15-11(16-21-12)7-17(3)13(18)14-10-4-5-22(19,20)8-10/h9-10H,4-8H2,1-3H3,(H,14,18).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea?
3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea has a molecular weight of 330.41 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea is sourced from PubChem (CID 131951096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).