3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea

C16H18BrN3O3S — CID 47852257

IUPAC3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea
SMILESCCc1nc(CN(C)C(=O)Nc2cc3c(cc2Br)OCCO3)cs1
InChIInChI=1S/C16H18BrN3O3S/c1-3-15-18-10(9-24-15)8-20(2)16(21)19-12-7-14-13(6-11(12)17)22-4-5-23-14/h6-7,9H,3-5,8H2,1-2H3,(H,19,21)
InChIKeyXYPHANYFUVJPHB-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.90
Rot. Bonds4

About 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea

3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea (PubChem CID 47852257) has the molecular formula C16H18BrN3O3S and a molecular weight of 412.31 g/mol. Its IUPAC name is 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea
PubChem CID47852257
Molecular FormulaC16H18BrN3O3S
Molecular Weight412.31 g/mol
Exact Mass411.03
IUPAC Name3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea
SMILESCCc1nc(CN(C)C(=O)Nc2cc3c(cc2Br)OCCO3)cs1
InChIInChI=1S/C16H18BrN3O3S/c1-3-15-18-10(9-24-15)8-20(2)16(21)19-12-7-14-13(6-11(12)17)22-4-5-23-14/h6-7,9H,3-5,8H2,1-2H3,(H,19,21)
InChIKeyXYPHANYFUVJPHB-UHFFFAOYSA-N
XLogP3.90
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea?
The IUPAC name of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea (CID 47852257) is 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea?
The canonical SMILES for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea is CCc1nc(CN(C)C(=O)Nc2cc3c(cc2Br)OCCO3)cs1.
What is the InChIKey of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea?
The InChIKey is XYPHANYFUVJPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3S/c1-3-15-18-10(9-24-15)8-20(2)16(21)19-12-7-14-13(6-11(12)17)22-4-5-23-14/h6-7,9H,3-5,8H2,1-2H3,(H,19,21).
What are the key properties of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea?
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea has a molecular weight of 412.31 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea is sourced from PubChem (CID 47852257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).