1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea

C16H20N4O2S — CID 87035579

IUPAC1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
SMILESCC(C)(C)c1nnc(NC(=O)NCC2Cc3ccccc3O2)s1
InChIInChI=1S/C16H20N4O2S/c1-16(2,3)13-19-20-15(23-13)18-14(21)17-9-11-8-10-6-4-5-7-12(10)22-11/h4-7,11H,8-9H2,1-3H3,(H2,17,18,20,21)
InChIKeyHYQZTXKVMALPQA-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.96
Rot. Bonds3

About 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea (PubChem CID 87035579) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
PubChem CID87035579
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
SMILESCC(C)(C)c1nnc(NC(=O)NCC2Cc3ccccc3O2)s1
InChIInChI=1S/C16H20N4O2S/c1-16(2,3)13-19-20-15(23-13)18-14(21)17-9-11-8-10-6-4-5-7-12(10)22-11/h4-7,11H,8-9H2,1-3H3,(H2,17,18,20,21)
InChIKeyHYQZTXKVMALPQA-UHFFFAOYSA-N
XLogP2.96
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea?
The IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea (CID 87035579) is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea.
What is the SMILES notation for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea?
The canonical SMILES for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea is CC(C)(C)c1nnc(NC(=O)NCC2Cc3ccccc3O2)s1.
What is the InChIKey of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea?
The InChIKey is HYQZTXKVMALPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-16(2,3)13-19-20-15(23-13)18-14(21)17-9-11-8-10-6-4-5-7-12(10)22-11/h4-7,11H,8-9H2,1-3H3,(H2,17,18,20,21).
What are the key properties of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea?
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea has a molecular weight of 332.43 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea is sourced from PubChem (CID 87035579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).