2-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide

C19H20Cl3N3OS — CID 3265648

IUPAC2-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCc1ccc(C)c(NC(=S)NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C19H20Cl3N3OS/c1-12-8-9-13(2)15(10-12)23-18(27)25-17(19(20,21)22)24-16(26)11-14-6-4-3-5-7-14/h3-10,17H,11H2,1-2H3,(H,24,26)(H2,23,25,27)
InChIKeySSAZWUSSMIDYKX-UHFFFAOYSA-N
MW444.82 g/mol
LogP4.65
Rot. Bonds5

About 2-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide

2-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 3265648) has the molecular formula C19H20Cl3N3OS and a molecular weight of 444.82 g/mol. Its IUPAC name is 2-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID3265648
Molecular FormulaC19H20Cl3N3OS
Molecular Weight444.82 g/mol
Exact Mass443.04
IUPAC Name2-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCc1ccc(C)c(NC(=S)NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C19H20Cl3N3OS/c1-12-8-9-13(2)15(10-12)23-18(27)25-17(19(20,21)22)24-16(26)11-14-6-4-3-5-7-14/h3-10,17H,11H2,1-2H3,(H,24,26)(H2,23,25,27)
InChIKeySSAZWUSSMIDYKX-UHFFFAOYSA-N
XLogP4.65
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.82
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide (CID 3265648) is 2-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide is Cc1ccc(C)c(NC(=S)NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 2-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is SSAZWUSSMIDYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3N3OS/c1-12-8-9-13(2)15(10-12)23-18(27)25-17(19(20,21)22)24-16(26)11-14-6-4-3-5-7-14/h3-10,17H,11H2,1-2H3,(H,24,26)(H2,23,25,27).
What are the key properties of 2-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide?
2-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 444.82 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 3265648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).