1-(2,2-dimethoxyethyl)-3-(2-sulfanylphenyl)urea

C11H16N2O3S — CID 108886467

IUPAC1-(2,2-dimethoxyethyl)-3-(2-sulfanylphenyl)urea
SMILESCOC(CNC(=O)Nc1ccccc1S)OC
InChIInChI=1S/C11H16N2O3S/c1-15-10(16-2)7-12-11(14)13-8-5-3-4-6-9(8)17/h3-6,10,17H,7H2,1-2H3,(H2,12,13,14)
InChIKeyXCVGINJVAGRDRI-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.72
Rot. Bonds5

About 1-(2,2-dimethoxyethyl)-3-(2-sulfanylphenyl)urea

1-(2,2-dimethoxyethyl)-3-(2-sulfanylphenyl)urea (PubChem CID 108886467) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-3-(2-sulfanylphenyl)urea.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-3-(2-sulfanylphenyl)urea
PubChem CID108886467
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name1-(2,2-dimethoxyethyl)-3-(2-sulfanylphenyl)urea
SMILESCOC(CNC(=O)Nc1ccccc1S)OC
InChIInChI=1S/C11H16N2O3S/c1-15-10(16-2)7-12-11(14)13-8-5-3-4-6-9(8)17/h3-6,10,17H,7H2,1-2H3,(H2,12,13,14)
InChIKeyXCVGINJVAGRDRI-UHFFFAOYSA-N
XLogP1.72
TPSA59.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethoxyethyl)-3-(2,4,5-trimethylphenyl)urea
CID 3463712
N-(2,2-dimethoxyethyl)-N'-(2-methylphenyl)oxamide
CID 7541682
1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea
CID 4524183
1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea
CID 108886567
1-(4-methoxyphenyl)-3-(2-sulfanylphenyl)urea
CID 108886286
1-[(2R)-2-methoxy-2-(2-methylphenyl)ethyl]-3-(2-methylphenyl)urea
CID 97417882
N-(2,2-dimethoxyethyl)-N'-naphthalen-1-yloxamide
CID 108528052
1-butan-2-yl-3-(2-sulfanylphenyl)urea
CID 108886298
4-[(2-ethylphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158478
1-[2-methoxy-2-(2-methylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 71810588
1-(2,2-dimethoxyethyl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 3743280
1-(1-hydroxy-2-methylpropan-2-yl)-3-(2-sulfanylphenyl)urea
CID 108886544

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-3-(2-sulfanylphenyl)urea?
The IUPAC name of 1-(2,2-dimethoxyethyl)-3-(2-sulfanylphenyl)urea (CID 108886467) is 1-(2,2-dimethoxyethyl)-3-(2-sulfanylphenyl)urea.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-3-(2-sulfanylphenyl)urea?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-3-(2-sulfanylphenyl)urea is COC(CNC(=O)Nc1ccccc1S)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-3-(2-sulfanylphenyl)urea?
The InChIKey is XCVGINJVAGRDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-15-10(16-2)7-12-11(14)13-8-5-3-4-6-9(8)17/h3-6,10,17H,7H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-(2,2-dimethoxyethyl)-3-(2-sulfanylphenyl)urea?
1-(2,2-dimethoxyethyl)-3-(2-sulfanylphenyl)urea has a molecular weight of 256.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-3-(2-sulfanylphenyl)urea is sourced from PubChem (CID 108886467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).