2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide

C20H22Cl3N3OS — CID 3961635

IUPAC2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide
SMILESCC(C)(C)C(=O)NC(NC(=S)Nc1ccc(-c2ccccc2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C20H22Cl3N3OS/c1-19(2,3)17(27)25-16(20(21,22)23)26-18(28)24-15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12,16H,1-3H3,(H,25,27)(H2,24,26,28)
InChIKeyQLUORJDATYUYNA-UHFFFAOYSA-N
MW458.84 g/mol
LogP5.50
Rot. Bonds4

About 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide

2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide (PubChem CID 3961635) has the molecular formula C20H22Cl3N3OS and a molecular weight of 458.84 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide
PubChem CID3961635
Molecular FormulaC20H22Cl3N3OS
Molecular Weight458.84 g/mol
Exact Mass457.05
IUPAC Name2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide
SMILESCC(C)(C)C(=O)NC(NC(=S)Nc1ccc(-c2ccccc2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C20H22Cl3N3OS/c1-19(2,3)17(27)25-16(20(21,22)23)26-18(28)24-15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12,16H,1-3H3,(H,25,27)(H2,24,26,28)
InChIKeyQLUORJDATYUYNA-UHFFFAOYSA-N
XLogP5.50
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.84
LogP ≤ 55.50
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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Related Compounds

N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 3993030
4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
CID 2906186
2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
CID 2282708
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830614
3-[[(1S)-2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]carbamothioylamino]benzoate
CID 2145657
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
2-chloro-N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070686
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070687
2-chloro-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2830375
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
CID 5013069
N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 51414748

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide (CID 3961635) is 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide is CC(C)(C)C(=O)NC(NC(=S)Nc1ccc(-c2ccccc2)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide?
The InChIKey is QLUORJDATYUYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl3N3OS/c1-19(2,3)17(27)25-16(20(21,22)23)26-18(28)24-15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12,16H,1-3H3,(H,25,27)(H2,24,26,28).
What are the key properties of 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide?
2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide has a molecular weight of 458.84 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide is sourced from PubChem (CID 3961635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).