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

C20H22Cl3N3O3S — CID 2831480

IUPAC2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCOc1ccc(CC(=O)NC(NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1OC
InChIInChI=1S/C20H22Cl3N3O3S/c1-12-6-4-5-7-14(12)24-19(30)26-18(20(21,22)23)25-17(27)11-13-8-9-15(28-2)16(10-13)29-3/h4-10,18H,11H2,1-3H3,(H,25,27)(H2,24,26,30)
InChIKeySXJUNHQOMZNRNQ-UHFFFAOYSA-N
MW490.84 g/mol
LogP4.35
Rot. Bonds7

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

2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 2831480) has the molecular formula C20H22Cl3N3O3S and a molecular weight of 490.84 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID2831480
Molecular FormulaC20H22Cl3N3O3S
Molecular Weight490.84 g/mol
Exact Mass489.04
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCOc1ccc(CC(=O)NC(NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1OC
InChIInChI=1S/C20H22Cl3N3O3S/c1-12-6-4-5-7-14(12)24-19(30)26-18(20(21,22)23)25-17(27)11-13-8-9-15(28-2)16(10-13)29-3/h4-10,18H,11H2,1-3H3,(H,25,27)(H2,24,26,30)
InChIKeySXJUNHQOMZNRNQ-UHFFFAOYSA-N
XLogP4.35
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.84
LogP ≤ 54.35
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1380668
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1048523
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 1380663
2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide
CID 3789634
2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417
2-(3,4-dimethoxyphenyl)-N-(2-methylphenyl)acetamide
CID 835508
2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 1354114
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830614
N-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 11224387
2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2829994
3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
CID 23511700
2-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43885736

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide (CID 2831480) is 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide is COc1ccc(CC(=O)NC(NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is SXJUNHQOMZNRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl3N3O3S/c1-12-6-4-5-7-14(12)24-19(30)26-18(20(21,22)23)25-17(27)11-13-8-9-15(28-2)16(10-13)29-3/h4-10,18H,11H2,1-3H3,(H,25,27)(H2,24,26,30).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide?
2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 490.84 g/mol, XLogP of 4.35, 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-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 2831480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).