3-methyl-5-[2,2,2-trichloro-1-[(1-ethylthiophen-1-yl)amino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

C19H18Cl3F3N4O2S — CID 173439939

About 3-methyl-5-[2,2,2-trichloro-1-[(1-ethylthiophen-1-yl)amino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

3-methyl-5-[2,2,2-trichloro-1-[(1-ethylthiophen-1-yl)amino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (PubChem CID 173439939) has the molecular formula C19H18Cl3F3N4O2S and a molecular weight of 529.80 g/mol. Its IUPAC name is 3-methyl-5-[2,2,2-trichloro-1-[(1-ethylthiophen-1-yl)amino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-methyl-5-[2,2,2-trichloro-1-[(1-ethylthiophen-1-yl)amino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
• PubChem CID: 173439939
• Molecular Formula: C19H18Cl3F3N4O2S
• Molecular Weight: 529.80 g/mol
• Exact Mass: 528.02
• IUPAC Name: 3-methyl-5-[2,2,2-trichloro-1-[(1-ethylthiophen-1-yl)amino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
• SMILES: CCS1(NC(N=C2C(=O)N(C)C(=O)N2c2cccc(C(F)(F)F)c2)C(Cl)(Cl)Cl)C=CC=C1
• InChI: InChI=1S/C19H18Cl3F3N4O2S/c1-3-32(9-4-5-10-32)27-16(18(20,21)22)26-14-15(30)28(2)17(31)29(14)13-8-6-7-12(11-13)19(23,24)25/h4-11,16,27H,3H2,1-2H3
• InChIKey: CVXIWTRKWAHGNA-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.80
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2,2,2-trichloro-1-[(1-ethylthiophen-1-yl)amino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

The IUPAC name of 3-methyl-5-[2,2,2-trichloro-1-[(1-ethylthiophen-1-yl)amino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (CID 173439939) is 3-methyl-5-[2,2,2-trichloro-1-[(1-ethylthiophen-1-yl)amino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-methyl-5-[2,2,2-trichloro-1-[(1-ethylthiophen-1-yl)amino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-methyl-5-[2,2,2-trichloro-1-[(1-ethylthiophen-1-yl)amino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is CCS1(NC(N=C2C(=O)N(C)C(=O)N2c2cccc(C(F)(F)F)c2)C(Cl)(Cl)Cl)C=CC=C1.

What is the InChIKey of 3-methyl-5-[2,2,2-trichloro-1-[(1-ethylthiophen-1-yl)amino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

The InChIKey is CVXIWTRKWAHGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3F3N4O2S/c1-3-32(9-4-5-10-32)27-16(18(20,21)22)26-14-15(30)28(2)17(31)29(14)13-8-6-7-12(11-13)19(23,24)25/h4-11,16,27H,3H2,1-2H3.

What are the key properties of 3-methyl-5-[2,2,2-trichloro-1-[(1-ethylthiophen-1-yl)amino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

3-methyl-5-[2,2,2-trichloro-1-[(1-ethylthiophen-1-yl)amino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 529.80 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[2,2,2-trichloro-1-[(1-ethylthiophen-1-yl)amino]ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 173439939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).