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

C18H24N4O2S — CID 29152416

IUPAC1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCC(C)(C)c1nnc(NC(=O)N(C)C[C@H]2Cc3ccccc3O2)s1
InChIInChI=1S/C18H24N4O2S/c1-5-18(2,3)15-20-21-16(25-15)19-17(23)22(4)11-13-10-12-8-6-7-9-14(12)24-13/h6-9,13H,5,10-11H2,1-4H3,(H,19,21,23)/t13-/m1/s1
InChIKeyACMNRYSADYRAPU-CYBMUJFWSA-N
MW360.48 g/mol
LogP3.69
Rot. Bonds5

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

1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 29152416) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID29152416
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCC(C)(C)c1nnc(NC(=O)N(C)C[C@H]2Cc3ccccc3O2)s1
InChIInChI=1S/C18H24N4O2S/c1-5-18(2,3)15-20-21-16(25-15)19-17(23)22(4)11-13-10-12-8-6-7-9-14(12)24-13/h6-9,13H,5,10-11H2,1-4H3,(H,19,21,23)/t13-/m1/s1
InChIKeyACMNRYSADYRAPU-CYBMUJFWSA-N
XLogP3.69
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea (CID 29152416) is 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea is CCC(C)(C)c1nnc(NC(=O)N(C)C[C@H]2Cc3ccccc3O2)s1.
What is the InChIKey of 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is ACMNRYSADYRAPU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-5-18(2,3)15-20-21-16(25-15)19-17(23)22(4)11-13-10-12-8-6-7-9-14(12)24-13/h6-9,13H,5,10-11H2,1-4H3,(H,19,21,23)/t13-/m1/s1.
What are the key properties of 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 360.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 29152416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).