2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide

C19H20Cl3N3O3S — CID 1354114

IUPAC2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
SMILESCOc1ccc(OC)c(NC(=S)NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C19H20Cl3N3O3S/c1-27-13-8-9-15(28-2)14(11-13)23-18(29)25-17(19(20,21)22)24-16(26)10-12-6-4-3-5-7-12/h3-9,11,17H,10H2,1-2H3,(H,24,26)(H2,23,25,29)
InChIKeyZCMFHJILOIWTQF-UHFFFAOYSA-N
MW476.81 g/mol
LogP4.05
Rot. Bonds7

About 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide

2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 1354114) has the molecular formula C19H20Cl3N3O3S and a molecular weight of 476.81 g/mol. Its IUPAC name is 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID1354114
Molecular FormulaC19H20Cl3N3O3S
Molecular Weight476.81 g/mol
Exact Mass475.03
IUPAC Name2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
SMILESCOc1ccc(OC)c(NC(=S)NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C19H20Cl3N3O3S/c1-27-13-8-9-15(28-2)14(11-13)23-18(29)25-17(19(20,21)22)24-16(26)10-12-6-4-3-5-7-12/h3-9,11,17H,10H2,1-2H3,(H,24,26)(H2,23,25,29)
InChIKeyZCMFHJILOIWTQF-UHFFFAOYSA-N
XLogP4.05
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.81
LogP ≤ 54.05
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-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 2831480
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-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1048523
2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]acetamide
CID 3789634
2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 2301575
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523973
N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 1070692
N-(2,5-dimethoxyphenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119475
4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839287
1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea
CID 7036833

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide (CID 1354114) is 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide is COc1ccc(OC)c(NC(=S)NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is ZCMFHJILOIWTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3N3O3S/c1-27-13-8-9-15(28-2)14(11-13)23-18(29)25-17(19(20,21)22)24-16(26)10-12-6-4-3-5-7-12/h3-9,11,17H,10H2,1-2H3,(H,24,26)(H2,23,25,29).
What are the key properties of 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide?
2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 476.81 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 1354114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).