N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide

C17H13BrCl5N3O2S — CID 4510863

IUPACN-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NC(NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl
InChIInChI=1S/C17H13BrCl5N3O2S/c18-10-3-1-2-4-12(10)24-16(29)26-15(17(21,22)23)25-14(27)8-28-13-6-5-9(19)7-11(13)20/h1-7,15H,8H2,(H,25,27)(H2,24,26,29)
InChIKeyCGWMIUDXOOWTQG-UHFFFAOYSA-N
MW580.55 g/mol
LogP5.93
Rot. Bonds6

About N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide

N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 4510863) has the molecular formula C17H13BrCl5N3O2S and a molecular weight of 580.55 g/mol. Its IUPAC name is N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide
PubChem CID4510863
Molecular FormulaC17H13BrCl5N3O2S
Molecular Weight580.55 g/mol
Exact Mass576.84
IUPAC NameN-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NC(NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl
InChIInChI=1S/C17H13BrCl5N3O2S/c18-10-3-1-2-4-12(10)24-16(29)26-15(17(21,22)23)25-14(27)8-28-13-6-5-9(19)7-11(13)20/h1-7,15H,8H2,(H,25,27)(H2,24,26,29)
InChIKeyCGWMIUDXOOWTQG-UHFFFAOYSA-N
XLogP5.93
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.55
LogP ≤ 55.93
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-[(1R)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 98182940
2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 98128976
N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 98182951
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2906627
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2887197
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide
CID 5154313
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 19167851
ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2282704
N-(2-chlorophenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 744320
2-(2,4-dichlorophenoxy)-N-[2-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]phenyl]phenyl]acetamide
CID 2198238
2-(2,4-dichlorophenoxy)-N-(phenylcarbamothioyl)acetamide
CID 4630939
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 7859030

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide?
The IUPAC name of N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide (CID 4510863) is N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide.
What is the SMILES notation for N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide?
The canonical SMILES for N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1Cl)NC(NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl.
What is the InChIKey of N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide?
The InChIKey is CGWMIUDXOOWTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl5N3O2S/c18-10-3-1-2-4-12(10)24-16(29)26-15(17(21,22)23)25-14(27)8-28-13-6-5-9(19)7-11(13)20/h1-7,15H,8H2,(H,25,27)(H2,24,26,29).
What are the key properties of N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide?
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 580.55 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 4510863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).