N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide

C19H20Cl3N3OS — CID 1351941

About N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide

N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 1351941) has the molecular formula C19H20Cl3N3OS and a molecular weight of 444.82 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 1351941
• Molecular Formula: C19H20Cl3N3OS
• Molecular Weight: 444.82 g/mol
• Exact Mass: 443.04
• IUPAC Name: N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: Cc1cc(C)c(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C)c1
• InChI: InChI=1S/C19H20Cl3N3OS/c1-11-9-12(2)15(13(3)10-11)23-18(27)25-17(19(20,21)22)24-16(26)14-7-5-4-6-8-14/h4-10,17H,1-3H3,(H,24,26)(H2,23,25,27)/t17-/m0/s1
• InChIKey: GMUWTCFDEBOQKF-KRWDZBQOSA-N
• XLogP: 5.02
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.82
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide (CID 1351941) is N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide.

What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide?

The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide is Cc1cc(C)c(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C)c1.

What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide?

The InChIKey is GMUWTCFDEBOQKF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20Cl3N3OS/c1-11-9-12(2)15(13(3)10-11)23-18(27)25-17(19(20,21)22)24-16(26)14-7-5-4-6-8-14/h4-10,17H,1-3H3,(H,24,26)(H2,23,25,27)/t17-/m0/s1.

What are the key properties of N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide?

N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 444.82 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 1351941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).