1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea

C20H32N2O7S — CID 108869814

IUPAC1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea
SMILESCCOc1cc(NC(=O)N(CCOC)C2CCS(=O)(=O)C2)cc(OCC)c1OCC
InChIInChI=1S/C20H32N2O7S/c1-5-27-17-12-15(13-18(28-6-2)19(17)29-7-3)21-20(23)22(9-10-26-4)16-8-11-30(24,25)14-16/h12-13,16H,5-11,14H2,1-4H3,(H,21,23)
InChIKeySUDXOKWKAFFRGC-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.55
Rot. Bonds11

About 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea

1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea (PubChem CID 108869814) has the molecular formula C20H32N2O7S and a molecular weight of 444.55 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea
PubChem CID108869814
Molecular FormulaC20H32N2O7S
Molecular Weight444.55 g/mol
Exact Mass444.19
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea
SMILESCCOc1cc(NC(=O)N(CCOC)C2CCS(=O)(=O)C2)cc(OCC)c1OCC
InChIInChI=1S/C20H32N2O7S/c1-5-27-17-12-15(13-18(28-6-2)19(17)29-7-3)21-20(23)22(9-10-26-4)16-8-11-30(24,25)14-16/h12-13,16H,5-11,14H2,1-4H3,(H,21,23)
InChIKeySUDXOKWKAFFRGC-UHFFFAOYSA-N
XLogP2.55
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea with MolForge

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Related Compounds

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-(2-methylphenyl)urea
CID 108894182
3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108813418
3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108869478
N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108519884
N'-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522298
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyethoxy)-N-(2-methoxyethyl)acetamide
CID 103606749
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea
CID 97098685
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-methyloxamide
CID 108526153
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527263
3-[(E)-2-cyclopropylprop-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108915499

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea (CID 108869814) is 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea is CCOc1cc(NC(=O)N(CCOC)C2CCS(=O)(=O)C2)cc(OCC)c1OCC.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea?
The InChIKey is SUDXOKWKAFFRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O7S/c1-5-27-17-12-15(13-18(28-6-2)19(17)29-7-3)21-20(23)22(9-10-26-4)16-8-11-30(24,25)14-16/h12-13,16H,5-11,14H2,1-4H3,(H,21,23).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea?
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea has a molecular weight of 444.55 g/mol, XLogP of 2.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea is sourced from PubChem (CID 108869814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).