1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea

C17H16Cl2F3N5O3S2 — CID 4985219

About 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea

1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea (PubChem CID 4985219) has the molecular formula C17H16Cl2F3N5O3S2 and a molecular weight of 530.38 g/mol. Its IUPAC name is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea.

Molecular Properties

• Compound Name: 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea
• PubChem CID: 4985219
• Molecular Formula: C17H16Cl2F3N5O3S2
• Molecular Weight: 530.38 g/mol
• Exact Mass: 529.00
• IUPAC Name: 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea
• SMILES: O=S(=O)(c1ccc(Cl)c(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c1)N1CCOCC1
• InChI: InChI=1S/C17H16Cl2F3N5O3S2/c18-12-2-1-11(32(28,29)27-3-5-30-6-4-27)8-14(12)24-16(31)26-25-15-13(19)7-10(9-23-15)17(20,21)22/h1-2,7-9H,3-6H2,(H,23,25)(H2,24,26,31)
• InChIKey: XZRXVSLCYYFCOX-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 95.59 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	530.38
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea?

The IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea (CID 4985219) is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea.

What is the SMILES notation for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea?

The canonical SMILES for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea is O=S(=O)(c1ccc(Cl)c(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c1)N1CCOCC1.

What is the InChIKey of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea?

The InChIKey is XZRXVSLCYYFCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2F3N5O3S2/c18-12-2-1-11(32(28,29)27-3-5-30-6-4-27)8-14(12)24-16(31)26-25-15-13(19)7-10(9-23-15)17(20,21)22/h1-2,7-9H,3-6H2,(H,23,25)(H2,24,26,31).

What are the key properties of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea?

1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea has a molecular weight of 530.38 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]thiourea is sourced from PubChem (CID 4985219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).