1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea

C9H10F2N6OS2 — CID 71857880

About 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea (PubChem CID 71857880) has the molecular formula C9H10F2N6OS2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea
• PubChem CID: 71857880
• Molecular Formula: C9H10F2N6OS2
• Molecular Weight: 320.35 g/mol
• Exact Mass: 320.03
• IUPAC Name: 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea
• SMILES: CNc1nc(CNC(=O)Nc2nnc(C(F)F)s2)cs1
• InChI: InChI=1S/C9H10F2N6OS2/c1-12-8-14-4(3-19-8)2-13-7(18)15-9-17-16-6(20-9)5(10)11/h3,5H,2H2,1H3,(H,12,14)(H2,13,15,17,18)
• InChIKey: KWJULECPTVOKNO-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.35
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea?

The IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea (CID 71857880) is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea.

What is the SMILES notation for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea?

The canonical SMILES for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea is CNc1nc(CNC(=O)Nc2nnc(C(F)F)s2)cs1.

What is the InChIKey of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea?

The InChIKey is KWJULECPTVOKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N6OS2/c1-12-8-14-4(3-19-8)2-13-7(18)15-9-17-16-6(20-9)5(10)11/h3,5H,2H2,1H3,(H,12,14)(H2,13,15,17,18).

What are the key properties of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea?

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea has a molecular weight of 320.35 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea is sourced from PubChem (CID 71857880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).