1-(3-cyanophenyl)-3-[5-[1-(3-methylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea

C20H16N6O2S2 — CID 70103869

About 1-(3-cyanophenyl)-3-[5-[1-(3-methylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea

1-(3-cyanophenyl)-3-[5-[1-(3-methylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 70103869) has the molecular formula C20H16N6O2S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[5-[1-(3-methylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-(3-cyanophenyl)-3-[5-[1-(3-methylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
• PubChem CID: 70103869
• Molecular Formula: C20H16N6O2S2
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.08
• IUPAC Name: 1-(3-cyanophenyl)-3-[5-[1-(3-methylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
• SMILES: Cc1coc2cnc(C(C)Sc3nnc(NC(=O)Nc4cccc(C#N)c4)s3)cc12
• InChI: InChI=1S/C20H16N6O2S2/c1-11-10-28-17-9-22-16(7-15(11)17)12(2)29-20-26-25-19(30-20)24-18(27)23-14-5-3-4-13(6-14)8-21/h3-7,9-10,12H,1-2H3,(H2,23,24,25,27)
• InChIKey: PBRDWTNSMCPFRZ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 116.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[5-[1-(3-methylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?

The IUPAC name of 1-(3-cyanophenyl)-3-[5-[1-(3-methylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (CID 70103869) is 1-(3-cyanophenyl)-3-[5-[1-(3-methylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.

What is the SMILES notation for 1-(3-cyanophenyl)-3-[5-[1-(3-methylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?

The canonical SMILES for 1-(3-cyanophenyl)-3-[5-[1-(3-methylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is Cc1coc2cnc(C(C)Sc3nnc(NC(=O)Nc4cccc(C#N)c4)s3)cc12.

What is the InChIKey of 1-(3-cyanophenyl)-3-[5-[1-(3-methylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?

The InChIKey is PBRDWTNSMCPFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S2/c1-11-10-28-17-9-22-16(7-15(11)17)12(2)29-20-26-25-19(30-20)24-18(27)23-14-5-3-4-13(6-14)8-21/h3-7,9-10,12H,1-2H3,(H2,23,24,25,27).

What are the key properties of 1-(3-cyanophenyl)-3-[5-[1-(3-methylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?

1-(3-cyanophenyl)-3-[5-[1-(3-methylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 436.52 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyanophenyl)-3-[5-[1-(3-methylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 70103869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).