2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide

C24H24Cl3F3N2S2 — CID 90226529

About 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide

2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (PubChem CID 90226529) has the molecular formula C24H24Cl3F3N2S2 and a molecular weight of 567.96 g/mol. Its IUPAC name is 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
• PubChem CID: 90226529
• Molecular Formula: C24H24Cl3F3N2S2
• Molecular Weight: 567.96 g/mol
• Exact Mass: 566.04
• IUPAC Name: 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
• SMILES: Cc1cc(/C=C/C(C)c2cc(Cl)c(Cl)c(Cl)c2)ccc1C(=S)NC(C)(C)C(=S)NCC(F)(F)F
• InChI: InChI=1S/C24H24Cl3F3N2S2/c1-13(16-10-18(25)20(27)19(26)11-16)5-6-15-7-8-17(14(2)9-15)21(33)32-23(3,4)22(34)31-12-24(28,29)30/h5-11,13H,12H2,1-4H3,(H,31,34)(H,32,33)/b6-5+
• InChIKey: MRNOUKPKQCNQLQ-AATRIKPKSA-N
• XLogP: 8.30
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.96
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?

The IUPAC name of 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (CID 90226529) is 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide.

What is the SMILES notation for 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?

The canonical SMILES for 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is Cc1cc(/C=C/C(C)c2cc(Cl)c(Cl)c(Cl)c2)ccc1C(=S)NC(C)(C)C(=S)NCC(F)(F)F.

What is the InChIKey of 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?

The InChIKey is MRNOUKPKQCNQLQ-AATRIKPKSA-N. The full InChI is InChI=1S/C24H24Cl3F3N2S2/c1-13(16-10-18(25)20(27)19(26)11-16)5-6-15-7-8-17(14(2)9-15)21(33)32-23(3,4)22(34)31-12-24(28,29)30/h5-11,13H,12H2,1-4H3,(H,31,34)(H,32,33)/b6-5+.

What are the key properties of 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?

2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide has a molecular weight of 567.96 g/mol, XLogP of 8.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is sourced from PubChem (CID 90226529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).