3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea

C15H22N2O4S — CID 108878420

IUPAC3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCc1cccc(OCNC(=O)N(C)C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C15H22N2O4S/c1-11-5-4-6-14(12(11)2)21-10-16-15(18)17(3)13-7-8-22(19,20)9-13/h4-6,13H,7-10H2,1-3H3,(H,16,18)
InChIKeyPICVGLIBWNMYKI-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.47
Rot. Bonds4

About 3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea

3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea (PubChem CID 108878420) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea.

Molecular Properties

Compound Name3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
PubChem CID108878420
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCc1cccc(OCNC(=O)N(C)C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C15H22N2O4S/c1-11-5-4-6-14(12(11)2)21-10-16-15(18)17(3)13-7-8-22(19,20)9-13/h4-6,13H,7-10H2,1-3H3,(H,16,18)
InChIKeyPICVGLIBWNMYKI-UHFFFAOYSA-N
XLogP1.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 8552013
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7705562
N-(1,1-dioxothiolan-3-yl)-2,6-dimethoxy-N-methylbenzamide
CID 110755780
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide
CID 127115901
2-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001910
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(3-methylphenyl)propyl]urea
CID 75422159
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea
CID 42885771
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea
CID 43063565
3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 95152617
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 108901955
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972547

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The IUPAC name of 3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea (CID 108878420) is 3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea.
What is the SMILES notation for 3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The canonical SMILES for 3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea is Cc1cccc(OCNC(=O)N(C)C2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The InChIKey is PICVGLIBWNMYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-11-5-4-6-14(12(11)2)21-10-16-15(18)17(3)13-7-8-22(19,20)9-13/h4-6,13H,7-10H2,1-3H3,(H,16,18).
What are the key properties of 3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea has a molecular weight of 326.42 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea is sourced from PubChem (CID 108878420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).