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

C14H16N4O2S — CID 72900676

IUPAC1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea
SMILESCCc1nnc(CNC(=O)Nc2ccc3c(c2)COC3)s1
InChIInChI=1S/C14H16N4O2S/c1-2-12-17-18-13(21-12)6-15-14(19)16-11-4-3-9-7-20-8-10(9)5-11/h3-5H,2,6-8H2,1H3,(H2,15,16,19)
InChIKeyGCMBZSBGTSZVGP-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.45
Rot. Bonds4

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

1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea (PubChem CID 72900676) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea
PubChem CID72900676
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea
SMILESCCc1nnc(CNC(=O)Nc2ccc3c(c2)COC3)s1
InChIInChI=1S/C14H16N4O2S/c1-2-12-17-18-13(21-12)6-15-14(19)16-11-4-3-9-7-20-8-10(9)5-11/h3-5H,2,6-8H2,1H3,(H2,15,16,19)
InChIKeyGCMBZSBGTSZVGP-UHFFFAOYSA-N
XLogP2.45
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea (CID 72900676) is 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The canonical SMILES for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea is CCc1nnc(CNC(=O)Nc2ccc3c(c2)COC3)s1.
What is the InChIKey of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The InChIKey is GCMBZSBGTSZVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-2-12-17-18-13(21-12)6-15-14(19)16-11-4-3-9-7-20-8-10(9)5-11/h3-5H,2,6-8H2,1H3,(H2,15,16,19).
What are the key properties of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea?
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea has a molecular weight of 304.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea is sourced from PubChem (CID 72900676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).