3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea

C15H17BrN4O2S — CID 136552542

IUPAC3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
SMILESCc1nnc(CN(C)C(=O)NCc2cc(Br)cc3c2OCC3)s1
InChIInChI=1S/C15H17BrN4O2S/c1-9-18-19-13(23-9)8-20(2)15(21)17-7-11-6-12(16)5-10-3-4-22-14(10)11/h5-6H,3-4,7-8H2,1-2H3,(H,17,21)
InChIKeyHGWLMMHZHSXHCQ-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.89
Rot. Bonds4

About 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea

3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea (PubChem CID 136552542) has the molecular formula C15H17BrN4O2S and a molecular weight of 397.30 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
PubChem CID136552542
Molecular FormulaC15H17BrN4O2S
Molecular Weight397.30 g/mol
Exact Mass396.03
IUPAC Name3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
SMILESCc1nnc(CN(C)C(=O)NCc2cc(Br)cc3c2OCC3)s1
InChIInChI=1S/C15H17BrN4O2S/c1-9-18-19-13(23-9)8-20(2)15(21)17-7-11-6-12(16)5-10-3-4-22-14(10)11/h5-6H,3-4,7-8H2,1-2H3,(H,17,21)
InChIKeyHGWLMMHZHSXHCQ-UHFFFAOYSA-N
XLogP2.89
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea (CID 136552542) is 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea.
What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea is Cc1nnc(CN(C)C(=O)NCc2cc(Br)cc3c2OCC3)s1.
What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The InChIKey is HGWLMMHZHSXHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O2S/c1-9-18-19-13(23-9)8-20(2)15(21)17-7-11-6-12(16)5-10-3-4-22-14(10)11/h5-6H,3-4,7-8H2,1-2H3,(H,17,21).
What are the key properties of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea has a molecular weight of 397.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea is sourced from PubChem (CID 136552542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).