3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea

C13H22N4O4S — CID 108813418

IUPAC3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)Nc1cc(C)n(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N4O4S/c1-10-8-12(15-16(10)2)14-13(18)17(5-6-21-3)11-4-7-22(19,20)9-11/h8,11H,4-7,9H2,1-3H3,(H,14,15,18)
InChIKeyPIJDZBXMTWQYNC-UHFFFAOYSA-N
MW330.41 g/mol
LogP0.40
Rot. Bonds5

About 3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea

3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea (PubChem CID 108813418) has the molecular formula C13H22N4O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
PubChem CID108813418
Molecular FormulaC13H22N4O4S
Molecular Weight330.41 g/mol
Exact Mass330.14
IUPAC Name3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)Nc1cc(C)n(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N4O4S/c1-10-8-12(15-16(10)2)14-13(18)17(5-6-21-3)11-4-7-22(19,20)9-11/h8,11H,4-7,9H2,1-3H3,(H,14,15,18)
InChIKeyPIJDZBXMTWQYNC-UHFFFAOYSA-N
XLogP0.40
TPSA93.53 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 ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
CID 108894182
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)urea
CID 7222566
3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108870165
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869814
1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 125169583
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(oxolan-2-yl)urea
CID 108887865
N-(1,5-dimethylpyrazol-3-yl)-3-methoxypropanamide
CID 35761217
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-methyloxamide
CID 108526153
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide
CID 134041188
N'-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-5-methylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522701
3-[(E)-2-cyclopropylprop-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108915499
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)oxamide
CID 108515572

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea?
The IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea (CID 108813418) is 3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea.
What is the SMILES notation for 3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea?
The canonical SMILES for 3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea is COCCN(C(=O)Nc1cc(C)n(C)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea?
The InChIKey is PIJDZBXMTWQYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4S/c1-10-8-12(15-16(10)2)14-13(18)17(5-6-21-3)11-4-7-22(19,20)9-11/h8,11H,4-7,9H2,1-3H3,(H,14,15,18).
What are the key properties of 3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea?
3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea has a molecular weight of 330.41 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea is sourced from PubChem (CID 108813418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).