1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea

C18H22N6OS — CID 39782327

About 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea

1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 39782327) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
• PubChem CID: 39782327
• Molecular Formula: C18H22N6OS
• Molecular Weight: 370.48 g/mol
• Exact Mass: 370.16
• IUPAC Name: 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
• SMILES: CC[C@H](Cn1ccnc1)NC(=O)Nc1nnc(Cc2ccc(C)cc2)s1
• InChI: InChI=1S/C18H22N6OS/c1-3-15(11-24-9-8-19-12-24)20-17(25)21-18-23-22-16(26-18)10-14-6-4-13(2)5-7-14/h4-9,12,15H,3,10-11H2,1-2H3,(H2,20,21,23,25)/t15-/m1/s1
• InChIKey: CBZFRSKLZRXNNC-OAHLLOKOSA-N
• XLogP: 3.23
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.48
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?

The IUPAC name of 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea (CID 39782327) is 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea.

What is the SMILES notation for 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?

The canonical SMILES for 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea is CC[C@H](Cn1ccnc1)NC(=O)Nc1nnc(Cc2ccc(C)cc2)s1.

What is the InChIKey of 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?

The InChIKey is CBZFRSKLZRXNNC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-3-15(11-24-9-8-19-12-24)20-17(25)21-18-23-22-16(26-18)10-14-6-4-13(2)5-7-14/h4-9,12,15H,3,10-11H2,1-2H3,(H2,20,21,23,25)/t15-/m1/s1.

What are the key properties of 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?

1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 370.48 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 39782327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).