3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea

C16H18N2O3S — CID 51077206

IUPAC3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea
SMILESCC(NC(=O)N(C)Cc1ccsc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O3S/c1-11(13-3-4-14-15(7-13)21-10-20-14)17-16(19)18(2)8-12-5-6-22-9-12/h3-7,9,11H,8,10H2,1-2H3,(H,17,19)
InChIKeyBVYNMEMADDDYNN-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.38
Rot. Bonds4

About 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea

3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea (PubChem CID 51077206) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea
PubChem CID51077206
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea
SMILESCC(NC(=O)N(C)Cc1ccsc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O3S/c1-11(13-3-4-14-15(7-13)21-10-20-14)17-16(19)18(2)8-12-5-6-22-9-12/h3-7,9,11H,8,10H2,1-2H3,(H,17,19)
InChIKeyBVYNMEMADDDYNN-UHFFFAOYSA-N
XLogP3.38
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea (CID 51077206) is 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea is CC(NC(=O)N(C)Cc1ccsc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea?
The InChIKey is BVYNMEMADDDYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-11(13-3-4-14-15(7-13)21-10-20-14)17-16(19)18(2)8-12-5-6-22-9-12/h3-7,9,11H,8,10H2,1-2H3,(H,17,19).
What are the key properties of 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea?
3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea has a molecular weight of 318.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 51077206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).