2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide

C19H19Cl3IN3O3S — CID 3789634

IUPAC2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide
SMILESCOc1ccc(CC(=O)NC(NC(=S)Nc2ccc(I)cc2)C(Cl)(Cl)Cl)cc1OC
InChIInChI=1S/C19H19Cl3IN3O3S/c1-28-14-8-3-11(9-15(14)29-2)10-16(27)25-17(19(20,21)22)26-18(30)24-13-6-4-12(23)5-7-13/h3-9,17H,10H2,1-2H3,(H,25,27)(H2,24,26,30)
InChIKeyRCFCOHGCTOMSBB-UHFFFAOYSA-N
MW602.71 g/mol
LogP4.65
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide

2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 3789634) has the molecular formula C19H19Cl3IN3O3S and a molecular weight of 602.71 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide
PubChem CID3789634
Molecular FormulaC19H19Cl3IN3O3S
Molecular Weight602.71 g/mol
Exact Mass600.93
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide
SMILESCOc1ccc(CC(=O)NC(NC(=S)Nc2ccc(I)cc2)C(Cl)(Cl)Cl)cc1OC
InChIInChI=1S/C19H19Cl3IN3O3S/c1-28-14-8-3-11(9-15(14)29-2)10-16(27)25-17(19(20,21)22)26-18(30)24-13-6-4-12(23)5-7-13/h3-9,17H,10H2,1-2H3,(H,25,27)(H2,24,26,30)
InChIKeyRCFCOHGCTOMSBB-UHFFFAOYSA-N
XLogP4.65
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.71
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 1380663
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1380668
2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 2831480
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1048523
N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide
CID 99692880
2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 1354114
2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 51681752
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3626898
N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2303100
N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 92836395
butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 4560745

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide (CID 3789634) is 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide is COc1ccc(CC(=O)NC(NC(=S)Nc2ccc(I)cc2)C(Cl)(Cl)Cl)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is RCFCOHGCTOMSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3IN3O3S/c1-28-14-8-3-11(9-15(14)29-2)10-16(27)25-17(19(20,21)22)26-18(30)24-13-6-4-12(23)5-7-13/h3-9,17H,10H2,1-2H3,(H,25,27)(H2,24,26,30).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide?
2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 602.71 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 3789634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).