3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea

C15H22N2O5S — CID 108869478

IUPAC3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
SMILESCCN(C(=O)Nc1cc(OC)cc(OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O5S/c1-4-17(12-5-6-23(19,20)10-12)15(18)16-11-7-13(21-2)9-14(8-11)22-3/h7-9,12H,4-6,10H2,1-3H3,(H,16,18)
InChIKeySXRJGDWFKLABAC-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.74
Rot. Bonds5

About 3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea

3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea (PubChem CID 108869478) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
PubChem CID108869478
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
SMILESCCN(C(=O)Nc1cc(OC)cc(OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O5S/c1-4-17(12-5-6-23(19,20)10-12)15(18)16-11-7-13(21-2)9-14(8-11)22-3/h7-9,12H,4-6,10H2,1-3H3,(H,16,18)
InChIKeySXRJGDWFKLABAC-UHFFFAOYSA-N
XLogP1.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989838
methyl 3-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989837
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971534
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea
CID 97454774
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907742
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea
CID 108886793
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(9H-fluoren-2-yl)urea
CID 131908673
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213573
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea
CID 126439055

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea (CID 108869478) is 3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea is CCN(C(=O)Nc1cc(OC)cc(OC)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The InChIKey is SXRJGDWFKLABAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-4-17(12-5-6-23(19,20)10-12)15(18)16-11-7-13(21-2)9-14(8-11)22-3/h7-9,12H,4-6,10H2,1-3H3,(H,16,18).
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea has a molecular weight of 342.42 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea is sourced from PubChem (CID 108869478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).