1-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)thiourea

C20H13Cl4F6N3OS — CID 123267167

About 1-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)thiourea

1-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 123267167) has the molecular formula C20H13Cl4F6N3OS and a molecular weight of 599.21 g/mol. Its IUPAC name is 1-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

• Compound Name: 1-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)thiourea
• PubChem CID: 123267167
• Molecular Formula: C20H13Cl4F6N3OS
• Molecular Weight: 599.21 g/mol
• Exact Mass: 596.94
• IUPAC Name: 1-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)thiourea
• SMILES: O=C(NNC(=S)NCC(F)(F)F)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
• InChI: InChI=1S/C20H13Cl4F6N3OS/c21-13-5-9(1-3-11(13)17(34)32-33-18(35)31-8-19(25,26)27)2-4-12(20(28,29)30)10-6-14(22)16(24)15(23)7-10/h1-7,12H,8H2,(H,32,34)(H2,31,33,35)
• InChIKey: MVXSHNHUMLSTBT-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.21
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', '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-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)thiourea?

The IUPAC name of 1-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)thiourea (CID 123267167) is 1-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)thiourea.

What is the SMILES notation for 1-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)thiourea?

The canonical SMILES for 1-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)thiourea is O=C(NNC(=S)NCC(F)(F)F)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl.

What is the InChIKey of 1-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)thiourea?

The InChIKey is MVXSHNHUMLSTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl4F6N3OS/c21-13-5-9(1-3-11(13)17(34)32-33-18(35)31-8-19(25,26)27)2-4-12(20(28,29)30)10-6-14(22)16(24)15(23)7-10/h1-7,12H,8H2,(H,32,34)(H2,31,33,35).

What are the key properties of 1-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)thiourea?

1-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 599.21 g/mol, XLogP of 7.33, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 123267167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).