1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea

C26H19ClN6S2 — CID 6417836

About 1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea

1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea (PubChem CID 6417836) has the molecular formula C26H19ClN6S2 and a molecular weight of 515.07 g/mol. Its IUPAC name is 1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea.

Molecular Properties

• Compound Name: 1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
• PubChem CID: 6417836
• Molecular Formula: C26H19ClN6S2
• Molecular Weight: 515.07 g/mol
• Exact Mass: 514.08
• IUPAC Name: 1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
• SMILES: S=C(Nc1ccc(-c2ccccc2)nn1)Nc1ccccc1Nc1nc(-c2ccc(Cl)cc2)cs1
• InChI: InChI=1S/C26H19ClN6S2/c27-19-12-10-18(11-13-19)23-16-35-26(30-23)29-22-9-5-4-8-21(22)28-25(34)31-24-15-14-20(32-33-24)17-6-2-1-3-7-17/h1-16H,(H,29,30)(H2,28,31,33,34)
• InChIKey: KFZXWGLVOQHJGV-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 74.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.07
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?

The IUPAC name of 1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea (CID 6417836) is 1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea.

What is the SMILES notation for 1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?

The canonical SMILES for 1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea is S=C(Nc1ccc(-c2ccccc2)nn1)Nc1ccccc1Nc1nc(-c2ccc(Cl)cc2)cs1.

What is the InChIKey of 1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?

The InChIKey is KFZXWGLVOQHJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN6S2/c27-19-12-10-18(11-13-19)23-16-35-26(30-23)29-22-9-5-4-8-21(22)28-25(34)31-24-15-14-20(32-33-24)17-6-2-1-3-7-17/h1-16H,(H,29,30)(H2,28,31,33,34).

What are the key properties of 1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?

1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea has a molecular weight of 515.07 g/mol, XLogP of 7.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea is sourced from PubChem (CID 6417836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).