1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea

C28H20ClN7OS — CID 6417468

About 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea

1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea (PubChem CID 6417468) has the molecular formula C28H20ClN7OS and a molecular weight of 538.04 g/mol. Its IUPAC name is 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
• PubChem CID: 6417468
• Molecular Formula: C28H20ClN7OS
• Molecular Weight: 538.04 g/mol
• Exact Mass: 537.11
• IUPAC Name: 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
• SMILES: N#CC(C#N)=C(CSc1ccc(Cl)cc1)Nc1ccccc1NC(=O)Nc1ccc(-c2ccccc2)nn1
• InChI: InChI=1S/C28H20ClN7OS/c29-21-10-12-22(13-11-21)38-18-26(20(16-30)17-31)32-24-8-4-5-9-25(24)33-28(37)34-27-15-14-23(35-36-27)19-6-2-1-3-7-19/h1-15,32H,18H2,(H2,33,34,36,37)
• InChIKey: AFDBTBCBSAOAKI-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 126.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.04
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea?

The IUPAC name of 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea (CID 6417468) is 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea.

What is the SMILES notation for 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea?

The canonical SMILES for 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea is N#CC(C#N)=C(CSc1ccc(Cl)cc1)Nc1ccccc1NC(=O)Nc1ccc(-c2ccccc2)nn1.

What is the InChIKey of 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea?

The InChIKey is AFDBTBCBSAOAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN7OS/c29-21-10-12-22(13-11-21)38-18-26(20(16-30)17-31)32-24-8-4-5-9-25(24)33-28(37)34-27-15-14-23(35-36-27)19-6-2-1-3-7-19/h1-15,32H,18H2,(H2,33,34,36,37).

What are the key properties of 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea?

1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea has a molecular weight of 538.04 g/mol, XLogP of 6.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea is sourced from PubChem (CID 6417468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).