2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide

C17H12Cl7N3O2S — CID 98128976

IUPAC2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C17H12Cl7N3O2S/c18-8-1-3-12(10(20)5-8)25-16(30)27-15(17(22,23)24)26-14(28)7-29-13-4-2-9(19)6-11(13)21/h1-6,15H,7H2,(H,26,28)(H2,25,27,30)/t15-/m0/s1
InChIKeyZTJFARPOWBTOIT-HNNXBMFYSA-N
MW570.54 g/mol
LogP6.48
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide

2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 98128976) has the molecular formula C17H12Cl7N3O2S and a molecular weight of 570.54 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
PubChem CID98128976
Molecular FormulaC17H12Cl7N3O2S
Molecular Weight570.54 g/mol
Exact Mass566.85
IUPAC Name2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C17H12Cl7N3O2S/c18-8-1-3-12(10(20)5-8)25-16(30)27-15(17(22,23)24)26-14(28)7-29-13-4-2-9(19)6-11(13)21/h1-6,15H,7H2,(H,26,28)(H2,25,27,30)/t15-/m0/s1
InChIKeyZTJFARPOWBTOIT-HNNXBMFYSA-N
XLogP6.48
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4510863
N-[(1R)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 98182940
N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 98182951
2-methyl-N-[2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3092501
N-(2-chlorophenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 744320
2-(2,4-dichlorophenoxy)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 39086752
N-[(2S)-1-aminopropan-2-yl]-2-(2,4-dichlorophenoxy)acetamide
CID 120508613
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 7859030
2-(2,4-dichlorophenoxy)-N-(phenylcarbamothioyl)acetamide
CID 4630939
2-(2,4-dichlorophenoxy)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 94223668
5-chloro-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzamide
CID 122187999
2-(2,4-dichlorophenoxy)-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 2095997

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide (CID 98128976) is 2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide is O=C(COc1ccc(Cl)cc1Cl)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is ZTJFARPOWBTOIT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H12Cl7N3O2S/c18-8-1-3-12(10(20)5-8)25-16(30)27-15(17(22,23)24)26-14(28)7-29-13-4-2-9(19)6-11(13)21/h1-6,15H,7H2,(H,26,28)(H2,25,27,30)/t15-/m0/s1.
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide?
2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 570.54 g/mol, XLogP of 6.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 98128976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).