1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)thiourea

C22H21Cl2FN6O3S2 — CID 4019111

About 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)thiourea

1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 4019111) has the molecular formula C22H21Cl2FN6O3S2 and a molecular weight of 571.49 g/mol. Its IUPAC name is 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)thiourea
• PubChem CID: 4019111
• Molecular Formula: C22H21Cl2FN6O3S2
• Molecular Weight: 571.49 g/mol
• Exact Mass: 570.05
• IUPAC Name: 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)thiourea
• SMILES: Cc1nn(-c2ccc(F)cc2)c(Cl)c1C=NNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
• InChI: InChI=1S/C22H21Cl2FN6O3S2/c1-14-18(21(24)31(29-14)16-4-2-15(25)3-5-16)13-26-28-22(35)27-20-12-17(6-7-19(20)23)36(32,33)30-8-10-34-11-9-30/h2-7,12-13H,8-11H2,1H3,(H2,27,28,35)
• InChIKey: JOBGBYZYPBRSGX-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 100.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)thiourea?

The IUPAC name of 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)thiourea (CID 4019111) is 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)thiourea.

What is the SMILES notation for 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)thiourea?

The canonical SMILES for 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)thiourea is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C=NNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.

What is the InChIKey of 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)thiourea?

The InChIKey is JOBGBYZYPBRSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN6O3S2/c1-14-18(21(24)31(29-14)16-4-2-15(25)3-5-16)13-26-28-22(35)27-20-12-17(6-7-19(20)23)36(32,33)30-8-10-34-11-9-30/h2-7,12-13H,8-11H2,1H3,(H2,27,28,35).

What are the key properties of 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)thiourea?

1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 571.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 4019111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).