1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea

C17H20N2O3S — CID 51118050

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CNC(=O)N(C)CC2COc3ccccc3O2)s1
InChIInChI=1S/C17H20N2O3S/c1-12-7-8-14(23-12)9-18-17(20)19(2)10-13-11-21-15-5-3-4-6-16(15)22-13/h3-8,13H,9-11H2,1-2H3,(H,18,20)
InChIKeySCNUUWFCHUVBCD-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.04
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea (PubChem CID 51118050) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea
PubChem CID51118050
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CNC(=O)N(C)CC2COc3ccccc3O2)s1
InChIInChI=1S/C17H20N2O3S/c1-12-7-8-14(23-12)9-18-17(20)19(2)10-13-11-21-15-5-3-4-6-16(15)22-13/h3-8,13H,9-11H2,1-2H3,(H,18,20)
InChIKeySCNUUWFCHUVBCD-UHFFFAOYSA-N
XLogP3.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea
CID 126423395
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea
CID 125447863
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 94115886
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea
CID 55793479
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-(3-methylphenyl)urea
CID 51179251
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
3-[2-(4-chlorophenyl)-2-methylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 55912204
4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide
CID 51716440
3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 43064611
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,4-trimethylbenzamide
CID 51144829
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 95152090
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 61259944

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea (CID 51118050) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea is Cc1ccc(CNC(=O)N(C)CC2COc3ccccc3O2)s1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea?
The InChIKey is SCNUUWFCHUVBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12-7-8-14(23-12)9-18-17(20)19(2)10-13-11-21-15-5-3-4-6-16(15)22-13/h3-8,13H,9-11H2,1-2H3,(H,18,20).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea has a molecular weight of 332.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 51118050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).