1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

C12H11FN6OS — CID 46985250

About 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 46985250) has the molecular formula C12H11FN6OS and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• PubChem CID: 46985250
• Molecular Formula: C12H11FN6OS
• Molecular Weight: 306.33 g/mol
• Exact Mass: 306.07
• IUPAC Name: 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• SMILES: Cc1nsc(NC(=O)NCc2nc3ccc(F)cc3[nH]2)n1
• InChI: InChI=1S/C12H11FN6OS/c1-6-15-12(21-19-6)18-11(20)14-5-10-16-8-3-2-7(13)4-9(8)17-10/h2-4H,5H2,1H3,(H,16,17)(H2,14,15,18,19,20)
• InChIKey: KSDDQASPZZYUOD-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.33
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea (CID 46985250) is 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea.

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

The canonical SMILES for 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea is Cc1nsc(NC(=O)NCc2nc3ccc(F)cc3[nH]2)n1.

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

The InChIKey is KSDDQASPZZYUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN6OS/c1-6-15-12(21-19-6)18-11(20)14-5-10-16-8-3-2-7(13)4-9(8)17-10/h2-4H,5H2,1H3,(H,16,17)(H2,14,15,18,19,20).

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

1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 306.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 46985250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).