1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea

C24H22N6S2 — CID 6417950

About 1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea

1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea (PubChem CID 6417950) has the molecular formula C24H22N6S2 and a molecular weight of 458.62 g/mol. Its IUPAC name is 1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea
• PubChem CID: 6417950
• Molecular Formula: C24H22N6S2
• Molecular Weight: 458.62 g/mol
• Exact Mass: 458.13
• IUPAC Name: 1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea
• SMILES: S=C(Nc1ccc(-c2ccccc2)nn1)Nc1ccccc1Nc1nc2c(s1)CCCC2
• InChI: InChI=1S/C24H22N6S2/c31-23(28-22-15-14-17(29-30-22)16-8-2-1-3-9-16)25-18-10-4-5-11-19(18)26-24-27-20-12-6-7-13-21(20)32-24/h1-5,8-11,14-15H,6-7,12-13H2,(H,26,27)(H2,25,28,30,31)
• InChIKey: WCGYJPQKZDUZMW-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 74.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.62
LogP ≤ 5	6.03
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-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea?

The IUPAC name of 1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea (CID 6417950) is 1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea.

What is the SMILES notation for 1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea?

The canonical SMILES for 1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea is S=C(Nc1ccc(-c2ccccc2)nn1)Nc1ccccc1Nc1nc2c(s1)CCCC2.

What is the InChIKey of 1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea?

The InChIKey is WCGYJPQKZDUZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6S2/c31-23(28-22-15-14-17(29-30-22)16-8-2-1-3-9-16)25-18-10-4-5-11-19(18)26-24-27-20-12-6-7-13-21(20)32-24/h1-5,8-11,14-15H,6-7,12-13H2,(H,26,27)(H2,25,28,30,31).

What are the key properties of 1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea?

1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea has a molecular weight of 458.62 g/mol, XLogP of 6.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea is sourced from PubChem (CID 6417950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).