1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea

C21H24N4O2S — CID 1335272

About 1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea

1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea (PubChem CID 1335272) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
• PubChem CID: 1335272
• Molecular Formula: C21H24N4O2S
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.16
• IUPAC Name: 1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
• SMILES: CC[C@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccc(C)cc2)s1
• InChI: InChI=1S/C21H24N4O2S/c1-4-15(3)17-7-5-6-8-18(17)27-13-19-24-25-21(28-19)23-20(26)22-16-11-9-14(2)10-12-16/h5-12,15H,4,13H2,1-3H3,(H2,22,23,25,26)/t15-/m0/s1
• InChIKey: FAMXEIVPGFNKQH-HNNXBMFYSA-N
• XLogP: 5.58
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea (CID 1335272) is 1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea is CC[C@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccc(C)cc2)s1.

What is the InChIKey of 1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?

The InChIKey is FAMXEIVPGFNKQH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-4-15(3)17-7-5-6-8-18(17)27-13-19-24-25-21(28-19)23-20(26)22-16-11-9-14(2)10-12-16/h5-12,15H,4,13H2,1-3H3,(H2,22,23,25,26)/t15-/m0/s1.

What are the key properties of 1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?

1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea has a molecular weight of 396.52 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 1335272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).