1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea

C18H17ClN4O2S — CID 1421121

About 1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea

1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 1421121) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
• PubChem CID: 1421121
• Molecular Formula: C18H17ClN4O2S
• Molecular Weight: 388.88 g/mol
• Exact Mass: 388.08
• IUPAC Name: 1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
• SMILES: Cc1cccc(C)c1OCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C18H17ClN4O2S/c1-11-4-3-5-12(2)16(11)25-10-15-22-23-18(26-15)21-17(24)20-14-8-6-13(19)7-9-14/h3-9H,10H2,1-2H3,(H2,20,21,23,24)
• InChIKey: GYVDHSCVMBTSBG-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.88
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea (CID 1421121) is 1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea is Cc1cccc(C)c1OCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?

The InChIKey is GYVDHSCVMBTSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-11-4-3-5-12(2)16(11)25-10-15-22-23-18(26-15)21-17(24)20-14-8-6-13(19)7-9-14/h3-9H,10H2,1-2H3,(H2,20,21,23,24).

What are the key properties of 1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?

1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 388.88 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 1421121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).