1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea

C14H20N2O5S — CID 108890802

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea
SMILESCCOc1ccc(OCNC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H20N2O5S/c1-2-20-12-3-5-13(6-4-12)21-10-15-14(17)16-11-7-8-22(18,19)9-11/h3-6,11H,2,7-10H2,1H3,(H2,15,16,17)
InChIKeyZORKAVMMAGOOGH-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.91
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea

1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea (PubChem CID 108890802) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea
PubChem CID108890802
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea
SMILESCCOc1ccc(OCNC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H20N2O5S/c1-2-20-12-3-5-13(6-4-12)21-10-15-14(17)16-11-7-8-22(18,19)9-11/h3-6,11H,2,7-10H2,1H3,(H2,15,16,17)
InChIKeyZORKAVMMAGOOGH-UHFFFAOYSA-N
XLogP0.91
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea
CID 108892990
1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea
CID 108890803
1-[(4-ethoxyphenoxy)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 108890764
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea
CID 94026963
N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
CID 113155273
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 55323536
1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890906
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 42654840
N-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide
CID 55390681
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea (CID 108890802) is 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea is CCOc1ccc(OCNC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea?
The InChIKey is ZORKAVMMAGOOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-2-20-12-3-5-13(6-4-12)21-10-15-14(17)16-11-7-8-22(18,19)9-11/h3-6,11H,2,7-10H2,1H3,(H2,15,16,17).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea?
1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea has a molecular weight of 328.39 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea is sourced from PubChem (CID 108890802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).