1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea

C16H18N2O3S — CID 51928383

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cccs1)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H18N2O3S/c19-16(17-8-7-13-4-3-9-22-13)18-10-12-11-20-14-5-1-2-6-15(14)21-12/h1-6,9,12H,7-8,10-11H2,(H2,17,18,19)/t12-/m1/s1
InChIKeyZACPXIWIWGZJCO-GFCCVEGCSA-N
MW318.40 g/mol
LogP2.43
Rot. Bonds5

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea (PubChem CID 51928383) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea
PubChem CID51928383
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cccs1)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H18N2O3S/c19-16(17-8-7-13-4-3-9-22-13)18-10-12-11-20-14-5-1-2-6-15(14)21-12/h1-6,9,12H,7-8,10-11H2,(H2,17,18,19)/t12-/m1/s1
InChIKeyZACPXIWIWGZJCO-GFCCVEGCSA-N
XLogP2.43
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-thiophen-2-ylurea
CID 108889241
tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate
CID 108864562
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 40972437
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea
CID 38217151
N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 46985345
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881829
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 5057406

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea (CID 51928383) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea is O=C(NCCc1cccs1)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is ZACPXIWIWGZJCO-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-16(17-8-7-13-4-3-9-22-13)18-10-12-11-20-14-5-1-2-6-15(14)21-12/h1-6,9,12H,7-8,10-11H2,(H2,17,18,19)/t12-/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 318.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 51928383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).